3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C71H88N14O24 — CID 58725408

About 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 58725408) has the molecular formula C71H88N14O24 and a molecular weight of 1521.56 g/mol. Its IUPAC name is 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 58725408
• Molecular Formula: C71H88N14O24
• Molecular Weight: 1521.56 g/mol
• Exact Mass: 1520.61
• IUPAC Name: 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCC1NC(=O)CNC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)OC(=O)C(CC(=O)c2ccccc2N)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC1=O
• InChI: InChI=1S/C71H88N14O24/c1-5-6-26-45-64(102)81-47(31-57(95)96)65(103)76-37(3)61(99)79-46(30-56(93)94)63(101)74-33-54(90)78-50(35-86)67(105)83-59(36(2)27-55(91)92)69(107)82-49(29-51(87)42-24-16-17-25-43(42)72)70(108)109-38(4)60(68(106)75-34-53(89)77-45)84-66(104)48(32-58(97)98)80-62(100)44(73)28-52(88)85-71(39-18-10-7-11-19-39,40-20-12-8-13-21-40)41-22-14-9-15-23-41/h7-25,36-38,44-50,59-60,86H,5-6,26-35,72-73H2,1-4H3,(H,74,101)(H,75,106)(H,76,103)(H,77,89)(H,78,90)(H,79,99)(H,80,100)(H,81,102)(H,82,107)(H,83,105)(H,84,104)(H,85,88)(H,91,92)(H,93,94)(H,95,96)(H,97,98)
• InChIKey: DMPZULMWGKHFSA-UHFFFAOYSA-N
• XLogP: -4.05
• TPSA: 614.04 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.56
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 58725408) is 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is CCCCC1NC(=O)CNC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)OC(=O)C(CC(=O)c2ccccc2N)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC1=O.

What is the InChIKey of 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is DMPZULMWGKHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H88N14O24/c1-5-6-26-45-64(102)81-47(31-57(95)96)65(103)76-37(3)61(99)79-46(30-56(93)94)63(101)74-33-54(90)78-50(35-86)67(105)83-59(36(2)27-55(91)92)69(107)82-49(29-51(87)42-24-16-17-25-43(42)72)70(108)109-38(4)60(68(106)75-34-53(89)77-45)84-66(104)48(32-58(97)98)80-62(100)44(73)28-52(88)85-71(39-18-10-7-11-19-39,40-20-12-8-13-21-40)41-22-14-9-15-23-41/h7-25,36-38,44-50,59-60,86H,5-6,26-35,72-73H2,1-4H3,(H,74,101)(H,75,106)(H,76,103)(H,77,89)(H,78,90)(H,79,99)(H,80,100)(H,81,102)(H,82,107)(H,83,105)(H,84,104)(H,85,88)(H,91,92)(H,93,94)(H,95,96)(H,97,98).

What are the key properties of 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1521.56 g/mol, XLogP of -4.05, 26 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58725408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).