[(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate

C49H54ClN7O9 — CID 126732106

About [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate

[(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate (PubChem CID 126732106) has the molecular formula C49H54ClN7O9 and a molecular weight of 920.46 g/mol. Its IUPAC name is [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate.

Molecular Properties

• Compound Name: [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate
• PubChem CID: 126732106
• Molecular Formula: C49H54ClN7O9
• Molecular Weight: 920.46 g/mol
• Exact Mass: 919.37
• IUPAC Name: [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate
• SMILES: CC(=O)[C@H](C)OC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OCCn2ccnc2)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C49H54ClN7O9/c1-29-45(60)55-41(49(64)66-31(3)30(2)58)26-32-8-18-42(59)38(25-32)39-27-36(15-19-43(39)65-24-23-57-22-21-52-28-57)44(47(62)53-29)56(4)48(63)40(7-5-6-20-51)54-46(61)35-11-9-33(10-12-35)34-13-16-37(50)17-14-34/h8-19,21-22,25,27-29,31,40-41,44,59H,5-7,20,23-24,26,51H2,1-4H3,(H,53,62)(H,54,61)(H,55,60)/t29-,31-,40-,41-,44-/m0/s1
• InChIKey: VFCZZYMMOGOIBN-QMHLCPLOSA-N
• XLogP: 5.15
• TPSA: 224.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.46
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate?

The IUPAC name of [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate (CID 126732106) is [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate.

What is the SMILES notation for [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate?

The canonical SMILES for [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate is CC(=O)[C@H](C)OC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OCCn2ccnc2)[C@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate?

The InChIKey is VFCZZYMMOGOIBN-QMHLCPLOSA-N. The full InChI is InChI=1S/C49H54ClN7O9/c1-29-45(60)55-41(49(64)66-31(3)30(2)58)26-32-8-18-42(59)38(25-32)39-27-36(15-19-43(39)65-24-23-57-22-21-52-28-57)44(47(62)53-29)56(4)48(63)40(7-5-6-20-51)54-46(61)35-11-9-33(10-12-35)34-13-16-37(50)17-14-34/h8-19,21-22,25,27-29,31,40-41,44,59H,5-7,20,23-24,26,51H2,1-4H3,(H,53,62)(H,54,61)(H,55,60)/t29-,31-,40-,41-,44-/m0/s1.

What are the key properties of [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate?

[(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate has a molecular weight of 920.46 g/mol, XLogP of 5.15, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-oxobutan-2-yl] (8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3-hydroxy-18-(2-imidazol-1-ylethoxy)-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-carboxylate is sourced from PubChem (CID 126732106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).