N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide

C47H80N12O8 — CID 127026734

About N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide

N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide (PubChem CID 127026734) has the molecular formula C47H80N12O8 and a molecular weight of 941.23 g/mol. Its IUPAC name is N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide.

Molecular Properties

• Compound Name: N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide
• PubChem CID: 127026734
• Molecular Formula: C47H80N12O8
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.62
• IUPAC Name: N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)CCCCCCCCCCCN=C(N)N)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C47H80N12O8/c1-30(2)25-34-43(64)58-36(27-32-19-13-12-14-20-32)44(65)59-37(28-39(49)60)45(66)55-33(21-16-17-23-48)41(62)53-29-38(46(67)57-35(26-31(3)4)42(63)56-34)54-40(61)22-15-10-8-6-5-7-9-11-18-24-52-47(50)51/h12-14,19-20,30-31,33-38H,5-11,15-18,21-29,48H2,1-4H3,(H2,49,60)(H,53,62)(H,54,61)(H,55,66)(H,56,63)(H,57,67)(H,58,64)(H,59,65)(H4,50,51,52)/t33-,34+,35-,36-,37-,38?/m1/s1
• InChIKey: BCNYVGSRXVARPV-YZXPQXAHSA-N
• XLogP: 0.54
• TPSA: 337.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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 N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide?

The IUPAC name of N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide (CID 127026734) is N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide.

What is the SMILES notation for N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide?

The canonical SMILES for N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide is CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)C(NC(=O)CCCCCCCCCCCN=C(N)N)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide?

The InChIKey is BCNYVGSRXVARPV-YZXPQXAHSA-N. The full InChI is InChI=1S/C47H80N12O8/c1-30(2)25-34-43(64)58-36(27-32-19-13-12-14-20-32)44(65)59-37(28-39(49)60)45(66)55-33(21-16-17-23-48)41(62)53-29-38(46(67)57-35(26-31(3)4)42(63)56-34)54-40(61)22-15-10-8-6-5-7-9-11-18-24-52-47(50)51/h12-14,19-20,30-31,33-38H,5-11,15-18,21-29,48H2,1-4H3,(H2,49,60)(H,53,62)(H,54,61)(H,55,66)(H,56,63)(H,57,67)(H,58,64)(H,59,65)(H4,50,51,52)/t33-,34+,35-,36-,37-,38?/m1/s1.

What are the key properties of N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide?

N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide has a molecular weight of 941.23 g/mol, XLogP of 0.54, 25 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R,9R,12S,15R)-3-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-9-benzyl-12,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-18-yl]-12-(diaminomethylideneamino)dodecanamide is sourced from PubChem (CID 127026734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).