2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C32H35ClN6O5S — CID 68567244

IUPAC2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCc1nc(S(=O)(=O)NCC(=O)N2[C@H](C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)[C@@H]2c2cccc(Cl)c2)cn1C
InChIInChI=1S/C32H35ClN6O5S/c1-20-14-15-38(27(31(34)41)17-23-10-6-9-22-8-4-5-13-26(22)23)32(42)30(24-11-7-12-25(33)16-24)39(20)29(40)18-35-45(43,44)28-19-37(3)21(2)36-28/h4-13,16,19-20,27,30,35H,14-15,17-18H2,1-3H3,(H2,34,41)/t20-,27?,30+/m1/s1
InChIKeyUJSLPEVYPXYKKI-VYPULMKISA-N
MW651.19 g/mol
LogP3.10
Rot. Bonds9

About 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 68567244) has the molecular formula C32H35ClN6O5S and a molecular weight of 651.19 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID68567244
Molecular FormulaC32H35ClN6O5S
Molecular Weight651.19 g/mol
Exact Mass650.21
IUPAC Name2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCc1nc(S(=O)(=O)NCC(=O)N2[C@H](C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)[C@@H]2c2cccc(Cl)c2)cn1C
InChIInChI=1S/C32H35ClN6O5S/c1-20-14-15-38(27(31(34)41)17-23-10-6-9-22-8-4-5-13-26(22)23)32(42)30(24-11-7-12-25(33)16-24)39(20)29(40)18-35-45(43,44)28-19-37(3)21(2)36-28/h4-13,16,19-20,27,30,35H,14-15,17-18H2,1-3H3,(H2,34,41)/t20-,27?,30+/m1/s1
InChIKeyUJSLPEVYPXYKKI-VYPULMKISA-N
XLogP3.10
TPSA147.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.19
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 68567244) is 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is Cc1nc(S(=O)(=O)NCC(=O)N2[C@H](C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)[C@@H]2c2cccc(Cl)c2)cn1C.
What is the InChIKey of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is UJSLPEVYPXYKKI-VYPULMKISA-N. The full InChI is InChI=1S/C32H35ClN6O5S/c1-20-14-15-38(27(31(34)41)17-23-10-6-9-22-8-4-5-13-26(22)23)32(42)30(24-11-7-12-25(33)16-24)39(20)29(40)18-35-45(43,44)28-19-37(3)21(2)36-28/h4-13,16,19-20,27,30,35H,14-15,17-18H2,1-3H3,(H2,34,41)/t20-,27?,30+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 651.19 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 68567244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).