[(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate

C61H79N9O12 — CID 118532217

About [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate

[(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate (PubChem CID 118532217) has the molecular formula C61H79N9O12 and a molecular weight of 1130.35 g/mol. Its IUPAC name is [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate
• PubChem CID: 118532217
• Molecular Formula: C61H79N9O12
• Molecular Weight: 1130.35 g/mol
• Exact Mass: 1129.58
• IUPAC Name: [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NC[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(N)=O)Cc4ccc(O)c(c4)-c4cc3ccc4OC(=O)OCC(C)C)cc2)cc1
• InChI: InChI=1S/C61H79N9O12/c1-8-9-13-39-16-19-41(20-17-39)42-21-23-43(24-22-42)56(75)64-33-36(4)54(73)67-47(14-10-11-28-62)60(79)69(7)52-44-25-27-51(82-61(80)81-34-35(2)3)46(32-44)45-30-40(18-26-50(45)71)31-48(68-55(74)37(5)65-58(52)77)57(76)66-38(6)59(78)70-29-12-15-49(70)53(63)72/h16-27,30,32,35-38,47-49,52,71H,8-15,28-29,31,33-34,62H2,1-7H3,(H2,63,72)(H,64,75)(H,65,77)(H,66,76)(H,67,73)(H,68,74)/t36-,37+,38+,47+,48+,49+,52+/m1/s1
• InChIKey: WUVISDYFJOEWDW-JIGNAZJRSA-N
• XLogP: 4.95
• TPSA: 310.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.35
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate?

The IUPAC name of [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate (CID 118532217) is [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate.

What is the SMILES notation for [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate?

The canonical SMILES for [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate is CCCCc1ccc(-c2ccc(C(=O)NC[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(N)=O)Cc4ccc(O)c(c4)-c4cc3ccc4OC(=O)OCC(C)C)cc2)cc1.

What is the InChIKey of [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate?

The InChIKey is WUVISDYFJOEWDW-JIGNAZJRSA-N. The full InChI is InChI=1S/C61H79N9O12/c1-8-9-13-39-16-19-41(20-17-39)42-21-23-43(24-22-42)56(75)64-33-36(4)54(73)67-47(14-10-11-28-62)60(79)69(7)52-44-25-27-51(82-61(80)81-34-35(2)3)46(32-44)45-30-40(18-26-50(45)71)31-48(68-55(74)37(5)65-58(52)77)57(76)66-38(6)59(78)70-29-12-15-49(70)53(63)72/h16-27,30,32,35-38,47-49,52,71H,8-15,28-29,31,33-34,62H2,1-7H3,(H2,63,72)(H,64,75)(H,65,77)(H,66,76)(H,67,73)(H,68,74)/t36-,37+,38+,47+,48+,49+,52+/m1/s1.

What are the key properties of [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate?

[(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate has a molecular weight of 1130.35 g/mol, XLogP of 4.95, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,10S,13S)-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-18-hydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 118532217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).