4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid

C31H33ClN4O6 — CID 68570471

IUPAC4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C31H33ClN4O6/c1-19-14-15-35(25(30(33)41)17-21-8-4-7-20-6-2-3-11-24(20)21)31(42)29(22-9-5-10-23(32)16-22)36(19)27(38)18-34-26(37)12-13-28(39)40/h2-11,16,19,25,29H,12-15,17-18H2,1H3,(H2,33,41)(H,34,37)(H,39,40)/t19-,25-,29+/m1/s1
InChIKeyQFIWLMXKCUHDPM-PQDREZMGSA-N
MW593.08 g/mol
LogP3.06
Rot. Bonds10

About 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 68570471) has the molecular formula C31H33ClN4O6 and a molecular weight of 593.08 g/mol. Its IUPAC name is 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID68570471
Molecular FormulaC31H33ClN4O6
Molecular Weight593.08 g/mol
Exact Mass592.21
IUPAC Name4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C31H33ClN4O6/c1-19-14-15-35(25(30(33)41)17-21-8-4-7-20-6-2-3-11-24(20)21)31(42)29(22-9-5-10-23(32)16-22)36(19)27(38)18-34-26(37)12-13-28(39)40/h2-11,16,19,25,29H,12-15,17-18H2,1H3,(H2,33,41)(H,34,37)(H,39,40)/t19-,25-,29+/m1/s1
InChIKeyQFIWLMXKCUHDPM-PQDREZMGSA-N
XLogP3.06
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.08
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 68570471) is 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid is C[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is QFIWLMXKCUHDPM-PQDREZMGSA-N. The full InChI is InChI=1S/C31H33ClN4O6/c1-19-14-15-35(25(30(33)41)17-21-8-4-7-20-6-2-3-11-24(20)21)31(42)29(22-9-5-10-23(32)16-22)36(19)27(38)18-34-26(37)12-13-28(39)40/h2-11,16,19,25,29H,12-15,17-18H2,1H3,(H2,33,41)(H,34,37)(H,39,40)/t19-,25-,29+/m1/s1.
What are the key properties of 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 593.08 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 68570471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).