(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide

C57H87N15O10 — CID 155310445

About (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide

(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (PubChem CID 155310445) has the molecular formula C57H87N15O10 and a molecular weight of 1142.42 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
• PubChem CID: 155310445
• Molecular Formula: C57H87N15O10
• Molecular Weight: 1142.42 g/mol
• Exact Mass: 1141.68
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
• SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C57H87N15O10/c1-4-5-6-7-8-11-38(73)31-49(74)65-41(18-23-58)51(76)69-45-22-27-63-50(75)48(30-37-33-64-40-13-10-9-12-39(37)40)72-54(79)44(21-26-61)66-52(77)42(19-24-59)68-56(81)46(28-34(2)3)70-57(82)47(29-35-14-16-36(32-62)17-15-35)71-53(78)43(20-25-60)67-55(45)80/h9-10,12-17,33-34,38,41-48,64,73H,4-8,11,18-31,58-61H2,1-3H3,(H,63,75)(H,65,74)(H,66,77)(H,67,80)(H,68,81)(H,69,76)(H,70,82)(H,71,78)(H,72,79)/t38-,41-,42+,43+,44+,45+,46+,47-,48+/m1/s1
• InChIKey: DAAMWAGAEHKTTI-YXTWKYBBSA-N
• XLogP: -1.22
• TPSA: 425.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.42
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The IUPAC name of (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (CID 155310445) is (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide.

What is the SMILES notation for (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The canonical SMILES for (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide is CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The InChIKey is DAAMWAGAEHKTTI-YXTWKYBBSA-N. The full InChI is InChI=1S/C57H87N15O10/c1-4-5-6-7-8-11-38(73)31-49(74)65-41(18-23-58)51(76)69-45-22-27-63-50(75)48(30-37-33-64-40-13-10-9-12-39(37)40)72-54(79)44(21-26-61)66-52(77)42(19-24-59)68-56(81)46(28-34(2)3)70-57(82)47(29-35-14-16-36(32-62)17-15-35)71-53(78)43(20-25-60)67-55(45)80/h9-10,12-17,33-34,38,41-48,64,73H,4-8,11,18-31,58-61H2,1-3H3,(H,63,75)(H,65,74)(H,66,77)(H,67,80)(H,68,81)(H,69,76)(H,70,82)(H,71,78)(H,72,79)/t38-,41-,42+,43+,44+,45+,46+,47-,48+/m1/s1.

What are the key properties of (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide has a molecular weight of 1142.42 g/mol, XLogP of -1.22, 25 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-[(4-cyanophenyl)methyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide is sourced from PubChem (CID 155310445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).