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

C45H51ClN8O7 — CID 145310907

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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 145310907) has the molecular formula C45H51ClN8O7 and a molecular weight of 851.40 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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: 145310907
• Molecular Formula: C45H51ClN8O7
• Molecular Weight: 851.40 g/mol
• Exact Mass: 850.36
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)C#N)NC1=O
• InChI: InChI=1S/C45H51ClN8O7/c1-26(25-49)50-43(58)37-23-28-7-17-38(55)34(22-28)35-24-32(14-18-39(35)61-21-20-48)40(44(59)51-27(2)41(56)53-37)54(3)45(60)36(6-4-5-19-47)52-42(57)31-10-8-29(9-11-31)30-12-15-33(46)16-13-30/h7-18,22,24,26-27,36-37,40,55H,4-6,19-21,23,47-48H2,1-3H3,(H,50,58)(H,51,59)(H,52,57)(H,53,56)/t26-,27-,36-,37-,40-/m0/s1
• InChIKey: KZZCYXHZDKHIOK-ICTCMXPCSA-N
• XLogP: 3.72
• TPSA: 242.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.40
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	7
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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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 145310907) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)N[C@@H](C)C#N)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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 KZZCYXHZDKHIOK-ICTCMXPCSA-N. The full InChI is InChI=1S/C45H51ClN8O7/c1-26(25-49)50-43(58)37-23-28-7-17-38(55)34(22-28)35-24-32(14-18-39(35)61-21-20-48)40(44(59)51-27(2)41(56)53-37)54(3)45(60)36(6-4-5-19-47)52-42(57)31-10-8-29(9-11-31)30-12-15-33(46)16-13-30/h7-18,22,24,26-27,36-37,40,55H,4-6,19-21,23,47-48H2,1-3H3,(H,50,58)(H,51,59)(H,52,57)(H,53,56)/t26-,27-,36-,37-,40-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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 851.40 g/mol, XLogP of 3.72, 14 rotatable bonds, 7 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]-18-(2-aminoethoxy)-N-[(1S)-1-cyanoethyl]-3-hydroxy-11-methyl-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 145310907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).