(3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide

C50H61ClN8O9 — CID 126732364

About (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide

(3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide (PubChem CID 126732364) has the molecular formula C50H61ClN8O9 and a molecular weight of 953.54 g/mol. Its IUPAC name is (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide
• PubChem CID: 126732364
• Molecular Formula: C50H61ClN8O9
• Molecular Weight: 953.54 g/mol
• Exact Mass: 952.43
• IUPAC Name: (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide
• SMILES: C=C1/C=C\C(O)=C(/C)c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]1N(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C50H61ClN8O9/c1-28-12-22-41(60)29(2)37-26-32(13-23-42(37)61)27-39(47(65)55-31(4)49(67)59-25-9-7-11-40(59)44(53)62)57-45(63)30(3)54-48(66)43(28)58(5)50(68)38(10-6-8-24-52)56-46(64)35-16-14-33(15-17-35)34-18-20-36(51)21-19-34/h12-23,26,30-31,38-40,43,60-61H,1,6-11,24-25,27,52H2,2-5H3,(H2,53,62)(H,54,66)(H,55,65)(H,56,64)(H,57,63)/b22-12-,41-29-/t30-,31-,38-,39-,40-,43-/m0/s1
• InChIKey: IQQBFINNTZNSFC-WNIDEXBJSA-N
• XLogP: 3.79
• TPSA: 266.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide?

The IUPAC name of (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide (CID 126732364) is (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide.

What is the SMILES notation for (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide?

The canonical SMILES for (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide is C=C1/C=C\C(O)=C(/C)c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]1N(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide?

The InChIKey is IQQBFINNTZNSFC-WNIDEXBJSA-N. The full InChI is InChI=1S/C50H61ClN8O9/c1-28-12-22-41(60)29(2)37-26-32(13-23-42(37)61)27-39(47(65)55-31(4)49(67)59-25-9-7-11-40(59)44(53)62)57-45(63)30(3)54-48(66)43(28)58(5)50(68)38(10-6-8-24-52)56-46(64)35-16-14-33(15-17-35)34-18-20-36(51)21-19-34/h12-23,26,30-31,38-40,43,60-61H,1,6-11,24-25,27,52H2,2-5H3,(H2,53,62)(H,54,66)(H,55,65)(H,56,64)(H,57,63)/b22-12-,41-29-/t30-,31-,38-,39-,40-,43-/m0/s1.

What are the key properties of (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide?

(3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide has a molecular weight of 953.54 g/mol, XLogP of 3.79, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,11Z,13Z)-9-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl]-13,16-dihydroxy-6,14-dimethyl-10-methylidene-5,8-dioxo-4,7-diazabicyclo[13.3.1]nonadeca-1(19),11,13,15,17-pentaene-3-carboxamide is sourced from PubChem (CID 126732364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).