[(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium

C45H53N6O9+ — CID 140616913

About [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium

[(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium (PubChem CID 140616913) has the molecular formula C45H53N6O9+ and a molecular weight of 821.95 g/mol. Its IUPAC name is [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium.

Molecular Properties

• Compound Name: [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium
• PubChem CID: 140616913
• Molecular Formula: C45H53N6O9+
• Molecular Weight: 821.95 g/mol
• Exact Mass: 821.39
• IUPAC Name: [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium
• SMILES: CCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCC[NH3+])C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C45H52N6O9/c1-4-6-27-8-11-29(12-9-27)30-13-15-31(16-14-30)42(56)47-22-20-39(54)49-35(7-5-21-46)44(58)51(3)40-32-17-19-38(53)34(25-32)33-23-28(10-18-37(33)52)24-36(45(59)60)50-41(55)26(2)48-43(40)57/h8-19,23,25-26,35-36,40,52-53H,4-7,20-22,24,46H2,1-3H3,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,59,60)/p+1/t26-,35-,36-,40-/m0/s1
• InChIKey: ZDMQPTUIJLQOFX-LXBQLBJBSA-O
• XLogP: 2.84
• TPSA: 242.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.95
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium?

The IUPAC name of [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium (CID 140616913) is [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium.

What is the SMILES notation for [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium?

The canonical SMILES for [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium is CCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCC[NH3+])C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

What is the InChIKey of [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium?

The InChIKey is ZDMQPTUIJLQOFX-LXBQLBJBSA-O. The full InChI is InChI=1S/C45H52N6O9/c1-4-6-27-8-11-29(12-9-27)30-13-15-31(16-14-30)42(56)47-22-20-39(54)49-35(7-5-21-46)44(58)51(3)40-32-17-19-38(53)34(25-32)33-23-28(10-18-37(33)52)24-36(45(59)60)50-41(55)26(2)48-43(40)57/h8-19,23,25-26,35-36,40,52-53H,4-7,20-22,24,46H2,1-3H3,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,59,60)/p+1/t26-,35-,36-,40-/m0/s1.

What are the key properties of [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium?

[(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium has a molecular weight of 821.95 g/mol, XLogP of 2.84, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-[[(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]-5-oxo-4-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]pentyl]azanium is sourced from PubChem (CID 140616913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).