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]heptanamide;oct-1-ene

C59H85N11O8 — CID 159906850

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]heptanamide;oct-1-ene

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]heptanamide;oct-1-ene (PubChem CID 159906850) has the molecular formula C59H85N11O8 and a molecular weight of 1076.40 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]heptanamide;oct-1-ene.

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]heptanamide;oct-1-ene
• PubChem CID: 159906850
• Molecular Formula: C59H85N11O8
• Molecular Weight: 1076.40 g/mol
• Exact Mass: 1075.66
• 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]heptanamide;oct-1-ene
• SMILES: C=CCCCCCC.CCCCCCC(=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/C51H69N11O8.C8H16/c1-2-3-4-8-17-47(67)60-40-18-19-46(66)56-22-20-34(44(64)27-35(48(52)68)24-36-29-58-39-16-10-9-15-38(36)39)25-43(63)33(14-11-21-57-51(53)54)26-45(65)41(23-32-12-6-5-7-13-32)61-50(70)42(62-49(40)69)28-37-30-55-31-59-37;1-3-5-7-8-6-4-2/h5-7,9-10,12-13,15-16,29-31,33-35,40-42,58H,2-4,8,11,14,17-28H2,1H3,(H2,52,68)(H,55,59)(H,56,66)(H,60,67)(H,61,70)(H,62,69)(H4,53,54,57);3H,1,4-8H2,2H3/t33-,34-,35-,40+,41-,42+;/m1./s1
• InChIKey: NWRJPPLXUCEZQJ-RQOIFXORSA-N
• XLogP: 6.05
• TPSA: 319.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.40
LogP ≤ 5	6.05
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'}, {'alert_name': 'isolated_alkene', '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]heptanamide;oct-1-ene?

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]heptanamide;oct-1-ene (CID 159906850) 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]heptanamide;oct-1-ene.

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]heptanamide;oct-1-ene?

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]heptanamide;oct-1-ene is C=CCCCCCC.CCCCCCC(=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]heptanamide;oct-1-ene?

The InChIKey is NWRJPPLXUCEZQJ-RQOIFXORSA-N. The full InChI is InChI=1S/C51H69N11O8.C8H16/c1-2-3-4-8-17-47(67)60-40-18-19-46(66)56-22-20-34(44(64)27-35(48(52)68)24-36-29-58-39-16-10-9-15-38(36)39)25-43(63)33(14-11-21-57-51(53)54)26-45(65)41(23-32-12-6-5-7-13-32)61-50(70)42(62-49(40)69)28-37-30-55-31-59-37;1-3-5-7-8-6-4-2/h5-7,9-10,12-13,15-16,29-31,33-35,40-42,58H,2-4,8,11,14,17-28H2,1H3,(H2,52,68)(H,55,59)(H,56,66)(H,60,67)(H,61,70)(H,62,69)(H4,53,54,57);3H,1,4-8H2,2H3/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]heptanamide;oct-1-ene?

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]heptanamide;oct-1-ene has a molecular weight of 1076.40 g/mol, XLogP of 6.05, 25 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]heptanamide;oct-1-ene is sourced from PubChem (CID 159906850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).