4-Amino-2-[[2-(2,4-Diaminobutanoylamino)-3-Hydroxybutanoyl]Amino]-N-[6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-12-(2-Methylpropyl)-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide
[CAS# 76014-40-9]

Identification

• Name: 4-Amino-2-[[2-(2,4-Diaminobutanoylamino)-3-Hydroxybutanoyl]Amino]-N-[6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-12-(2-Methylpropyl)-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide
• Synonyms: 4-Amino-2-[[2-(2,4-Diaminobutanoylamino)-3-Hydroxy-Butanoyl]Amino]-N-[6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide; 4-Amino-2-[[2-[(2,4-Diamino-1-Oxobutyl)Amino]-3-Hydroxy-1-Oxobutyl]Amino]-N-[6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide; 4-Amino-2-[[2-(2,4-Diaminobutanoylamino)-3-Hydroxy-Butanoyl]Amino]-N-[6,9,18-Tris(2-Aminoethyl)-15-(Benzyl)-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaketo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butyramide
• Molecular Formula: C₄₇H₈₂N₁₆O₁₂
• Molecular Weight: 1063.26
• CAS Registry Number: 76014-40-9
• SMILES: C2=C(CC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCN)C(O)C)CCN)CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CCN)CCN)C(O)C)CCN)C=CC=C2
• InChI: 1S/C47H82N16O12/c1-24(2)22-34-44(72)57-29(11-17-49)39(67)56-32(14-20-52)43(71)63-36(25(3)64)46(74)54-21-15-33(58-40(68)31(13-19-51)59-47(75)37(26(4)65)62-38(66)28(53)10-16-48)42(70)55-30(12-18-50)41(69)61-35(45(73)60-34)23-27-8-6-5-7-9-27/h5-9,24-26,28-37,64-65H,10-23,48-53H2,1-4H3,(H,54,74)(H,55,70)(H,56,67)(H,57,72)(H,58,68)(H,59,75)(H,60,73)(H,61,69)(H,62,66)(H,63,71)
• InChIKey: RCCHKUZHMOHRGB-UHFFFAOYSA-N

Properties

• Density: 1.333g/cm³ (Cal.)
• Boiling point: 1541.288°C at 760 mmHg (Cal.)
• Flash point: 885.939°C (Cal.)