N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide

C51H87N11O9 — CID 161491898

About N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide

N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide (PubChem CID 161491898) has the molecular formula C51H87N11O9 and a molecular weight of 998.32 g/mol. Its IUPAC name is N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide
• PubChem CID: 161491898
• Molecular Formula: C51H87N11O9
• Molecular Weight: 998.32 g/mol
• Exact Mass: 997.67
• IUPAC Name: N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide
• SMILES: CCCCCCCCC(=O)N[C@H](CN)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/C51H87N11O9/c1-6-7-8-9-10-14-17-45(65)57-42(31-55)44(64)29-35-21-25-56-48(68)40(26-32(2)3)62-50(70)39(20-24-54)59-49(69)38(19-23-53)60-51(71)41(27-33(4)5)61-47(67)36(28-34-15-12-11-13-16-34)30-43(63)37(18-22-52)58-46(35)66/h11-13,15-16,32-33,35-42H,6-10,14,17-31,52-55H2,1-5H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,71)(H,61,67)(H,62,70)/t35-,36+,37+,38+,39+,40+,41+,42-/m1/s1
• InChIKey: WFSJNANQNGOPEI-BJSCHXLZSA-N
• XLogP: 0.66
• TPSA: 341.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.32
LogP ≤ 5	0.66
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-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide?

The IUPAC name of N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide (CID 161491898) is N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide.

What is the SMILES notation for N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide?

The canonical SMILES for N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide is CCCCCCCCC(=O)N[C@H](CN)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-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide?

The InChIKey is WFSJNANQNGOPEI-BJSCHXLZSA-N. The full InChI is InChI=1S/C51H87N11O9/c1-6-7-8-9-10-14-17-45(65)57-42(31-55)44(64)29-35-21-25-56-48(68)40(26-32(2)3)62-50(70)39(20-24-54)59-49(69)38(19-23-53)60-51(71)41(27-33(4)5)61-47(67)36(28-34-15-12-11-13-16-34)30-43(63)37(18-22-52)58-46(35)66/h11-13,15-16,32-33,35-42H,6-10,14,17-31,52-55H2,1-5H3,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,71)(H,61,67)(H,62,70)/t35-,36+,37+,38+,39+,40+,41+,42-/m1/s1.

What are the key properties of N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide?

N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide has a molecular weight of 998.32 g/mol, XLogP of 0.66, 24 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide is sourced from PubChem (CID 161491898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).