N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide

C51H67N11O8 — CID 147225876

About N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide

N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide (PubChem CID 147225876) has the molecular formula C51H67N11O8 and a molecular weight of 962.17 g/mol. Its IUPAC name is N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide
• PubChem CID: 147225876
• Molecular Formula: C51H67N11O8
• Molecular Weight: 962.17 g/mol
• Exact Mass: 961.52
• IUPAC Name: N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide
• SMILES: NC(=O)[C@@H](CC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(=O)C2CCCCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@@H](CCCN=C(N)N)C(=O)C1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C51H67N11O8/c52-47(67)35(23-36-28-58-39-16-8-7-15-38(36)39)26-44(64)34-19-21-56-46(66)18-17-40(60-48(68)32-12-5-2-6-13-32)49(69)62-42(27-37-29-55-30-59-37)50(70)61-41(22-31-10-3-1-4-11-31)45(65)25-33(43(63)24-34)14-9-20-57-51(53)54/h1,3-4,7-8,10-11,15-16,28-30,32-35,40-42,58H,2,5-6,9,12-14,17-27H2,(H2,52,67)(H,55,59)(H,56,66)(H,60,68)(H,61,70)(H,62,69)(H4,53,54,57)/t33-,34-,35-,40+,41-,42+/m1/s1
• InChIKey: CHYUKCKHTIVYAU-YGVPEMGNSA-N
• XLogP: 2.52
• TPSA: 319.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.17
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	9
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-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide (CID 147225876) is N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide is NC(=O)[C@@H](CC(=O)[C@@H]1CCNC(=O)CC[C@H](NC(=O)C2CCCCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@@H](CCCN=C(N)N)C(=O)C1)Cc1c[nH]c2ccccc12.

What is the InChIKey of N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide?

The InChIKey is CHYUKCKHTIVYAU-YGVPEMGNSA-N. The full InChI is InChI=1S/C51H67N11O8/c52-47(67)35(23-36-28-58-39-16-8-7-15-38(36)39)26-44(64)34-19-21-56-46(66)18-17-40(60-48(68)32-12-5-2-6-13-32)49(69)62-42(27-37-29-55-30-59-37)50(70)61-41(22-31-10-3-1-4-11-31)45(65)25-33(43(63)24-34)14-9-20-57-51(53)54/h1,3-4,7-8,10-11,15-16,28-30,32-35,40-42,58H,2,5-6,9,12-14,17-27H2,(H2,52,67)(H,55,59)(H,56,66)(H,60,68)(H,61,70)(H,62,69)(H4,53,54,57)/t33-,34-,35-,40+,41-,42+/m1/s1.

What are the key properties of N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide?

N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide has a molecular weight of 962.17 g/mol, XLogP of 2.52, 16 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]cyclohexanecarboxamide is sourced from PubChem (CID 147225876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).