[(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium

C52H65N6O9+ — CID 140616908

About [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium

[(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium (PubChem CID 140616908) has the molecular formula C52H65N6O9+ and a molecular weight of 918.12 g/mol. Its IUPAC name is [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium
• PubChem CID: 140616908
• Molecular Formula: C52H65N6O9+
• Molecular Weight: 918.12 g/mol
• Exact Mass: 917.48
• IUPAC Name: [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium
• SMILES: CCCC1CCC(c2ccc(-c3ccc(C(=O)NCCC(=O)N[C@@H](CCCC[NH3+])C(=O)N(C)[C@@H]4C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc5ccc(O)c(c5)-c5cc4ccc5O)cc3)cc2)CC1
• InChI: InChI=1S/C52H64N6O9/c1-4-7-32-9-12-34(13-10-32)35-14-16-36(17-15-35)37-18-20-38(21-19-37)49(63)54-27-25-46(61)56-42(8-5-6-26-53)51(65)58(3)47-39-22-24-45(60)41(30-39)40-28-33(11-23-44(40)59)29-43(52(66)67)57-48(62)31(2)55-50(47)64/h11,14-24,28,30-32,34,42-43,47,59-60H,4-10,12-13,25-27,29,53H2,1-3H3,(H,54,63)(H,55,64)(H,56,61)(H,57,62)(H,66,67)/p+1/t31-,32?,34?,42-,43-,47-/m0/s1
• InChIKey: GXXCIFTZYXFNHT-HKOCPQSFSA-O
• XLogP: 5.35
• TPSA: 242.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.12
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium?

The IUPAC name of [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium (CID 140616908) is [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium.

What is the SMILES notation for [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium?

The canonical SMILES for [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium is CCCC1CCC(c2ccc(-c3ccc(C(=O)NCCC(=O)N[C@@H](CCCC[NH3+])C(=O)N(C)[C@@H]4C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc5ccc(O)c(c5)-c5cc4ccc5O)cc3)cc2)CC1.

What is the InChIKey of [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium?

The InChIKey is GXXCIFTZYXFNHT-HKOCPQSFSA-O. The full InChI is InChI=1S/C52H64N6O9/c1-4-7-32-9-12-34(13-10-32)35-14-16-36(17-15-35)37-18-20-38(21-19-37)49(63)54-27-25-46(61)56-42(8-5-6-26-53)51(65)58(3)47-39-22-24-45(60)41(30-39)40-28-33(11-23-44(40)59)29-43(52(66)67)57-48(62)31(2)55-50(47)64/h11,14-24,28,30-32,34,42-43,47,59-60H,4-10,12-13,25-27,29,53H2,1-3H3,(H,54,63)(H,55,64)(H,56,61)(H,57,62)(H,66,67)/p+1/t31-,32?,34?,42-,43-,47-/m0/s1.

What are the key properties of [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium?

[(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium has a molecular weight of 918.12 g/mol, XLogP of 5.35, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxo-5-[3-[[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]amino]propanoylamino]hexyl]azanium is sourced from PubChem (CID 140616908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).