(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide

C60H90N12O10 — CID 155310564

About (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide

(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide (PubChem CID 155310564) has the molecular formula C60H90N12O10 and a molecular weight of 1139.45 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide
• PubChem CID: 155310564
• Molecular Formula: C60H90N12O10
• Molecular Weight: 1139.45 g/mol
• Exact Mass: 1138.69
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide
• SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C60H90N12O10/c1-4-5-6-7-14-19-44(73)36-53(75)66-45(24-28-61)55(77)69-48-27-31-65-54(76)43(33-39-15-10-8-11-16-39)35-52(74)51(37-64)72-57(79)47(26-30-63)68-59(81)49(32-38(2)3)70-60(82)50(71-56(78)46(25-29-62)67-58(48)80)34-40-20-22-42(23-21-40)41-17-12-9-13-18-41/h8-13,15-18,20-23,38,43-51,73H,4-7,14,19,24-37,61-64H2,1-3H3,(H,65,76)(H,66,75)(H,67,80)(H,68,81)(H,69,77)(H,70,82)(H,71,78)(H,72,79)/t43-,44-,45-,46+,47+,48+,49+,50-,51+/m1/s1
• InChIKey: IJPWEPMMKBJWQH-GBNFMTLGSA-N
• XLogP: 0.79
• TPSA: 374.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.45
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

The IUPAC name of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide (CID 155310564) is (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide.

What is the SMILES notation for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

The canonical SMILES for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide is CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

The InChIKey is IJPWEPMMKBJWQH-GBNFMTLGSA-N. The full InChI is InChI=1S/C60H90N12O10/c1-4-5-6-7-14-19-44(73)36-53(75)66-45(24-28-61)55(77)69-48-27-31-65-54(76)43(33-39-15-10-8-11-16-39)35-52(74)51(37-64)72-57(79)47(26-30-63)68-59(81)49(32-38(2)3)70-60(82)50(71-56(78)46(25-29-62)67-58(48)80)34-40-20-22-42(23-21-40)41-17-12-9-13-18-41/h8-13,15-18,20-23,38,43-51,73H,4-7,14,19,24-37,61-64H2,1-3H3,(H,65,76)(H,66,75)(H,67,80)(H,68,81)(H,69,77)(H,70,82)(H,71,78)(H,72,79)/t43-,44-,45-,46+,47+,48+,49+,50-,51+/m1/s1.

What are the key properties of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide has a molecular weight of 1139.45 g/mol, XLogP of 0.79, 25 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9R,12S,15S,20R,23S)-3,12-bis(2-aminoethyl)-23-(aminomethyl)-20-benzyl-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-9-[(4-phenylphenyl)methyl]-1,4,7,10,13,18-hexazacyclotricos-15-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide is sourced from PubChem (CID 155310564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).