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]hexanamide

C50H67N11O8 — CID 148894121

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]hexanamide

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]hexanamide (PubChem CID 148894121) has the molecular formula C50H67N11O8 and a molecular weight of 950.15 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]hexanamide.

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]hexanamide
• PubChem CID: 148894121
• Molecular Formula: C50H67N11O8
• Molecular Weight: 950.15 g/mol
• Exact Mass: 949.52
• 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]hexanamide
• SMILES: CCCCCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C50H67N11O8/c1-2-3-5-16-46(66)59-39-17-18-45(65)55-21-19-33(43(63)26-34(47(51)67)23-35-28-57-38-15-9-8-14-37(35)38)24-42(62)32(13-10-20-56-50(52)53)25-44(64)40(22-31-11-6-4-7-12-31)60-49(69)41(61-48(39)68)27-36-29-54-30-58-36/h4,6-9,11-12,14-15,28-30,32-34,39-41,57H,2-3,5,10,13,16-27H2,1H3,(H2,51,67)(H,54,58)(H,55,65)(H,59,66)(H,60,69)(H,61,68)(H4,52,53,56)/t32-,33-,34-,39+,40-,41+/m1/s1
• InChIKey: PFNFYUFTLISUSL-ZSDHSVISSA-N
• XLogP: 2.52
• TPSA: 319.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.15
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]hexanamide?

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]hexanamide (CID 148894121) 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]hexanamide.

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]hexanamide?

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]hexanamide is CCCCCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

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]hexanamide?

The InChIKey is PFNFYUFTLISUSL-ZSDHSVISSA-N. The full InChI is InChI=1S/C50H67N11O8/c1-2-3-5-16-46(66)59-39-17-18-45(65)55-21-19-33(43(63)26-34(47(51)67)23-35-28-57-38-15-9-8-14-37(35)38)24-42(62)32(13-10-20-56-50(52)53)25-44(64)40(22-31-11-6-4-7-12-31)60-49(69)41(61-48(39)68)27-36-29-54-30-58-36/h4,6-9,11-12,14-15,28-30,32-34,39-41,57H,2-3,5,10,13,16-27H2,1H3,(H2,51,67)(H,54,58)(H,55,65)(H,59,66)(H,60,69)(H,61,68)(H4,52,53,56)/t32-,33-,34-,39+,40-,41+/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]hexanamide?

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]hexanamide has a molecular weight of 950.15 g/mol, XLogP of 2.52, 19 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]hexanamide is sourced from PubChem (CID 148894121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).