(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C52H62ClN9O9 — CID 118532182

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 118532182) has the molecular formula C52H62ClN9O9 and a molecular weight of 992.57 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 118532182
• Molecular Formula: C52H62ClN9O9
• Molecular Weight: 992.57 g/mol
• Exact Mass: 991.44
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: Cc1ccc2cc1-c1cc(ccc1O)C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]2N(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C52H62ClN9O9/c1-28-11-13-36-27-38(28)39-25-32(12-22-43(39)63)26-41(48(67)58-31(4)51(70)62-24-8-10-42(62)49(68)56-29(2)45(55)64)60-46(65)30(3)57-50(69)44(36)61(5)52(71)40(9-6-7-23-54)59-47(66)35-16-14-33(15-17-35)34-18-20-37(53)21-19-34/h11-22,25,27,29-31,40-42,44,63H,6-10,23-24,26,54H2,1-5H3,(H2,55,64)(H,56,68)(H,57,69)(H,58,67)(H,59,66)(H,60,65)/t29-,30-,31-,40-,41-,42-,44-/m0/s1
• InChIKey: OWGUWJJSFUNTHU-BZTAYQHMSA-N
• XLogP: 3.15
• TPSA: 275.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.57
LogP ≤ 5	3.15
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 (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 118532182) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is Cc1ccc2cc1-c1cc(ccc1O)C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]2N(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is OWGUWJJSFUNTHU-BZTAYQHMSA-N. The full InChI is InChI=1S/C52H62ClN9O9/c1-28-11-13-36-27-38(28)39-25-32(12-22-43(39)63)26-41(48(67)58-31(4)51(70)62-24-8-10-42(62)49(68)56-29(2)45(55)64)60-46(65)30(3)57-50(69)44(36)61(5)52(71)40(9-6-7-23-54)59-47(66)35-16-14-33(15-17-35)34-18-20-37(53)21-19-34/h11-22,25,27,29-31,40-42,44,63H,6-10,23-24,26,54H2,1-5H3,(H2,55,64)(H,56,68)(H,57,69)(H,58,67)(H,59,66)(H,60,65)/t29-,30-,31-,40-,41-,42-,44-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 992.57 g/mol, XLogP of 3.15, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-hydroxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 118532182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).