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

C59H92N14O10 — CID 155311145

About (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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 155311145) has the molecular formula C59H92N14O10 and a molecular weight of 1157.47 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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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: 155311145
• Molecular Formula: C59H92N14O10
• Molecular Weight: 1157.47 g/mol
• Exact Mass: 1156.71
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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](CC2CCCCC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C59H92N14O10/c1-2-3-4-5-12-19-40(74)35-51(75)66-43(22-27-60)53(77)70-47-26-31-64-52(76)50(34-39-36-65-42-21-14-13-20-41(39)42)73-56(80)46(25-30-63)67-54(78)44(23-28-61)69-58(82)48(32-37-15-8-6-9-16-37)72-59(83)49(33-38-17-10-7-11-18-38)71-55(79)45(24-29-62)68-57(47)81/h7,10-11,13-14,17-18,20-21,36-37,40,43-50,65,74H,2-6,8-9,12,15-16,19,22-35,60-63H2,1H3,(H,64,76)(H,66,75)(H,67,78)(H,68,81)(H,69,82)(H,70,77)(H,71,79)(H,72,83)(H,73,80)/t40-,43-,44+,45+,46+,47+,48+,49-,50+/m1/s1
• InChIKey: HTTCZYBFXIYJAC-VTRMYFOOSA-N
• XLogP: -0.17
• TPSA: 402.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.47
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	15
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-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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 155311145) is (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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](CC2CCCCC2)NC(=O)[C@@H](Cc2ccccc2)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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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 HTTCZYBFXIYJAC-VTRMYFOOSA-N. The full InChI is InChI=1S/C59H92N14O10/c1-2-3-4-5-12-19-40(74)35-51(75)66-43(22-27-60)53(77)70-47-26-31-64-52(76)50(34-39-36-65-42-21-14-13-20-41(39)42)73-56(80)46(25-30-63)67-54(78)44(23-28-61)69-58(82)48(32-37-15-8-6-9-16-37)72-59(83)49(33-38-17-10-7-11-18-38)71-55(79)45(24-29-62)68-57(47)81/h7,10-11,13-14,17-18,20-21,36-37,40,43-50,65,74H,2-6,8-9,12,15-16,19,22-35,60-63H2,1H3,(H,64,76)(H,66,75)(H,67,78)(H,68,81)(H,69,82)(H,70,77)(H,71,79)(H,72,83)(H,73,80)/t40-,43-,44+,45+,46+,47+,48+,49-,50+/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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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 1157.47 g/mol, XLogP of -0.17, 25 rotatable bonds, 15 hydrogen bond donors, and 14 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-benzyl-12-(cyclohexylmethyl)-3-(1H-indol-3-ylmethyl)-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 155311145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).