(3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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

C55H95N11O10 — CID 160595542

About (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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 160595542) has the molecular formula C55H95N11O10 and a molecular weight of 1070.43 g/mol. Its IUPAC name is (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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: 160595542
• Molecular Formula: C55H95N11O10
• Molecular Weight: 1070.43 g/mol
• Exact Mass: 1069.73
• IUPAC Name: (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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: CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)C[C@H]1CCNC(=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)CC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C55H95N11O10/c1-6-7-8-9-13-18-40(67)34-49(70)61-42(20-25-57)47(68)32-38-23-28-60-52(73)45(29-35(2)3)66-54(75)44(22-27-59)63-53(74)43(21-26-58)64-55(76)46(30-36(4)5)65-51(72)39(31-37-16-11-10-12-17-37)33-48(69)41(62-50(38)71)19-14-15-24-56/h10-12,16-17,35-36,38-46,67H,6-9,13-15,18-34,56-59H2,1-5H3,(H,60,73)(H,61,70)(H,62,71)(H,63,74)(H,64,76)(H,65,72)(H,66,75)/t38-,39+,40-,41+,42-,43+,44+,45+,46+/m1/s1
• InChIKey: RDOSPIXDRZEZDQ-SYMXYNERSA-N
• XLogP: 1.19
• TPSA: 362.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.43
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	12
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-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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 160595542) is (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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 CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)C[C@H]1CCNC(=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)CC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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 RDOSPIXDRZEZDQ-SYMXYNERSA-N. The full InChI is InChI=1S/C55H95N11O10/c1-6-7-8-9-13-18-40(67)34-49(70)61-42(20-25-57)47(68)32-38-23-28-60-52(73)45(29-35(2)3)66-54(75)44(22-27-59)63-53(74)43(21-26-58)64-55(76)46(30-36(4)5)65-51(72)39(31-37-16-11-10-12-17-37)33-48(69)41(62-50(38)71)19-14-15-24-56/h10-12,16-17,35-36,38-46,67H,6-9,13-15,18-34,56-59H2,1-5H3,(H,60,73)(H,61,70)(H,62,71)(H,63,74)(H,64,76)(H,65,72)(H,66,75)/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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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 1070.43 g/mol, XLogP of 1.19, 28 rotatable bonds, 12 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)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-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 160595542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).