(3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide

C56H96N12O10 — CID 165071712

About (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide

(3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide (PubChem CID 165071712) has the molecular formula C56H96N12O10 and a molecular weight of 1097.46 g/mol. Its IUPAC name is (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide
• PubChem CID: 165071712
• Molecular Formula: C56H96N12O10
• Molecular Weight: 1097.46 g/mol
• Exact Mass: 1096.74
• IUPAC Name: (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](CCN)NC(=O)C[C@H](O)CCCCCCC)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC1=O
• InChI: InChI=1S/C56H96N12O10/c1-6-7-8-9-13-18-40(69)34-50(72)63-42(21-25-57)47(70)32-38-24-28-62-53(75)45(29-35(2)3)68-55(77)44(23-27-59)65-54(76)43(22-26-58)66-56(78)46(30-36(4)5)67-52(74)39(31-37-16-11-10-12-17-37)33-48(71)41(64-51(38)73)19-14-15-20-49(60)61/h10-12,16-17,35-36,38-46,69H,6-9,13-15,18-34,57-59H2,1-5H3,(H3,60,61)(H,62,75)(H,63,72)(H,64,73)(H,65,76)(H,66,78)(H,67,74)(H,68,77)/t38-,39+,40-,41+,42-,43+,44+,45+,46+/m1/s1
• InChIKey: SWLOMSNUDVWHGX-SYMXYNERSA-N
• XLogP: 1.56
• TPSA: 386.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.46
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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 (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide?

The IUPAC name of (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide (CID 165071712) is (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide.

What is the SMILES notation for (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide?

The canonical SMILES for (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](CCN)NC(=O)C[C@H](O)CCCCCCC)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC1=O.

What is the InChIKey of (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide?

The InChIKey is SWLOMSNUDVWHGX-SYMXYNERSA-N. The full InChI is InChI=1S/C56H96N12O10/c1-6-7-8-9-13-18-40(69)34-50(72)63-42(21-25-57)47(70)32-38-24-28-62-53(75)45(29-35(2)3)68-55(77)44(23-27-59)65-54(76)43(22-26-58)66-56(78)46(30-36(4)5)67-52(74)39(31-37-16-11-10-12-17-37)33-48(71)41(64-51(38)73)19-14-15-20-49(60)61/h10-12,16-17,35-36,38-46,69H,6-9,13-15,18-34,57-59H2,1-5H3,(H3,60,61)(H,62,75)(H,63,72)(H,64,73)(H,65,76)(H,66,78)(H,67,74)(H,68,77)/t38-,39+,40-,41+,42-,43+,44+,45+,46+/m1/s1.

What are the key properties of (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide?

(3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide has a molecular weight of 1097.46 g/mol, XLogP of 1.56, 29 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8-bis(2-aminoethyl)-19-(5-amino-5-iminopentyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide is sourced from PubChem (CID 165071712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).