N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide

C53H91N11O9 — CID 157415834

About N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide

N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide (PubChem CID 157415834) has the molecular formula C53H91N11O9 and a molecular weight of 1026.38 g/mol. Its IUPAC name is N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide.

Molecular Properties

• Compound Name: N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide
• PubChem CID: 157415834
• Molecular Formula: C53H91N11O9
• Molecular Weight: 1026.38 g/mol
• Exact Mass: 1025.70
• IUPAC Name: N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide
• SMILES: CCCCCCCCCC(=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](CCN)NC1=O
• InChI: InChI=1S/C53H91N11O9/c1-6-7-8-9-10-11-15-18-47(67)59-39(19-24-54)45(65)32-37-23-28-58-50(70)43(29-34(2)3)64-52(72)42(22-27-57)61-51(71)41(21-26-56)62-53(73)44(30-35(4)5)63-49(69)38(31-36-16-13-12-14-17-36)33-46(66)40(20-25-55)60-48(37)68/h12-14,16-17,34-35,37-44H,6-11,15,18-33,54-57H2,1-5H3,(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,62,73)(H,63,69)(H,64,72)/t37-,38+,39-,40+,41+,42+,43+,44+/m1/s1
• InChIKey: BOVJTEVFNXUWRS-PTVFWIGJSA-N
• XLogP: 1.44
• TPSA: 341.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.38
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide?

The IUPAC name of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide (CID 157415834) is N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide.

What is the SMILES notation for N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide?

The canonical SMILES for N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide is CCCCCCCCCC(=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](CCN)NC1=O.

What is the InChIKey of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide?

The InChIKey is BOVJTEVFNXUWRS-PTVFWIGJSA-N. The full InChI is InChI=1S/C53H91N11O9/c1-6-7-8-9-10-11-15-18-47(67)59-39(19-24-54)45(65)32-37-23-28-58-50(70)43(29-34(2)3)64-52(72)42(22-27-57)61-51(71)41(21-26-56)62-53(73)44(30-35(4)5)63-49(69)38(31-36-16-13-12-14-17-36)33-46(66)40(20-25-55)60-48(37)68/h12-14,16-17,34-35,37-44H,6-11,15,18-33,54-57H2,1-5H3,(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,62,73)(H,63,69)(H,64,72)/t37-,38+,39-,40+,41+,42+,43+,44+/m1/s1.

What are the key properties of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide?

N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide has a molecular weight of 1026.38 g/mol, XLogP of 1.44, 26 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(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]pentan-3-yl]decanamide is sourced from PubChem (CID 157415834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).