2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid

C72H105N15O15 — CID 162672321

About 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid

2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid (PubChem CID 162672321) has the molecular formula C72H105N15O15 and a molecular weight of 1420.72 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid
• PubChem CID: 162672321
• Molecular Formula: C72H105N15O15
• Molecular Weight: 1420.72 g/mol
• Exact Mass: 1419.79
• IUPAC Name: 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid
• SMILES: C/C(=N\CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C72H105N15O15/c1-38(2)30-49-63(95)82-51(32-43-20-12-11-13-21-43)65(97)78-47(24-16-17-27-75-41(7)58-55(89)35-72(9,10)36-56(58)90)62(94)85-59(40(5)6)68(100)79-48(25-18-28-76-71(73)74)61(93)80-50(31-39(3)4)64(96)84-53(33-44-37-77-46-23-15-14-22-45(44)46)70(102)87-29-19-26-54(87)67(99)86-60(42(8)88)69(101)83-52(34-57(91)92)66(98)81-49/h11-15,20-23,37-40,42,47-54,59-60,77,88-89H,16-19,24-36H2,1-10H3,(H,78,97)(H,79,100)(H,80,93)(H,81,98)(H,82,95)(H,83,101)(H,84,96)(H,85,94)(H,86,99)(H,91,92)(H4,73,74,76)/b75-41+/t42-,47+,48+,49+,50+,51-,52+,53-,54+,59+,60+/m1/s1
• InChIKey: ACUVGJVZZBKUFQ-KIMDXDANSA-N
• XLogP: 1.81
• TPSA: 469.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.72
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid (CID 162672321) is 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid is C/C(=N\CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C1=C(O)CC(C)(C)CC1=O.

What is the InChIKey of 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid?

The InChIKey is ACUVGJVZZBKUFQ-KIMDXDANSA-N. The full InChI is InChI=1S/C72H105N15O15/c1-38(2)30-49-63(95)82-51(32-43-20-12-11-13-21-43)65(97)78-47(24-16-17-27-75-41(7)58-55(89)35-72(9,10)36-56(58)90)62(94)85-59(40(5)6)68(100)79-48(25-18-28-76-71(73)74)61(93)80-50(31-39(3)4)64(96)84-53(33-44-37-77-46-23-15-14-22-45(44)46)70(102)87-29-19-26-54(87)67(99)86-60(42(8)88)69(101)83-52(34-57(91)92)66(98)81-49/h11-15,20-23,37-40,42,47-54,59-60,77,88-89H,16-19,24-36H2,1-10H3,(H,78,97)(H,79,100)(H,80,93)(H,81,98)(H,82,95)(H,83,101)(H,84,96)(H,85,94)(H,86,99)(H,91,92)(H4,73,74,76)/b75-41+/t42-,47+,48+,49+,50+,51-,52+,53-,54+,59+,60+/m1/s1.

What are the key properties of 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid?

2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid has a molecular weight of 1420.72 g/mol, XLogP of 1.81, 22 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid is sourced from PubChem (CID 162672321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).