(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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

C46H47ClN8O8 — CID 144964572

About (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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 144964572) has the molecular formula C46H47ClN8O8 and a molecular weight of 875.38 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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: 144964572
• Molecular Formula: C46H47ClN8O8
• Molecular Weight: 875.38 g/mol
• Exact Mass: 874.32
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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(C=O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)NCC(=O)c2ncc[nH]2)NC1=O
• InChI: InChI=1S/C46H47ClN8O8/c1-26-42(59)54-37(44(61)51-24-39(58)41-49-19-20-50-41)22-27-6-17-38(57)35(21-27)34-23-31(11-12-32(34)25-56)40(45(62)52-26)55(2)46(63)36(5-3-4-18-48)53-43(60)30-9-7-28(8-10-30)29-13-15-33(47)16-14-29/h6-17,19-21,23,25-26,36-37,40,57H,3-5,18,22,24,48H2,1-2H3,(H,49,50)(H,51,61)(H,52,62)(H,53,60)(H,54,59)/t26-,36-,37-,40-/m0/s1
• InChIKey: BEIIZZMLRICIIL-ITDHRXNYSA-N
• XLogP: 3.89
• TPSA: 245.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.38
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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 144964572) is (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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(C=O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)NCC(=O)c2ncc[nH]2)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-18-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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 BEIIZZMLRICIIL-ITDHRXNYSA-N. The full InChI is InChI=1S/C46H47ClN8O8/c1-26-42(59)54-37(44(61)51-24-39(58)41-49-19-20-50-41)22-27-6-17-38(57)35(21-27)34-23-31(11-12-32(34)25-56)40(45(62)52-26)55(2)46(63)36(5-3-4-18-48)53-43(60)30-9-7-28(8-10-30)29-13-15-33(47)16-14-29/h6-17,19-21,23,25-26,36-37,40,57H,3-5,18,22,24,48H2,1-2H3,(H,49,50)(H,51,61)(H,52,62)(H,53,60)(H,54,59)/t26-,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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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 875.38 g/mol, XLogP of 3.89, 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-formyl-3-hydroxy-N-[2-(1H-imidazol-2-yl)-2-oxoethyl]-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 144964572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).