(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid

C27H33ClN2O6 — CID 139749808

IUPAC(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid
SMILESCNC(=O)C[C@@H](OC(C)=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C27H33ClN2O6/c1-18(31)36-24(17-25(32)29-2)23(15-20-7-4-3-5-8-20)30-27(35)21(16-26(33)34)10-6-9-19-11-13-22(28)14-12-19/h3-5,7-8,11-14,21,23-24H,6,9-10,15-17H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)/t21-,23+,24-/m1/s1
InChIKeyHCHHZWAQEXHHIW-YFNKSVMNSA-N
MW517.02 g/mol
LogP3.55
Rot. Bonds14

About (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid

(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid (PubChem CID 139749808) has the molecular formula C27H33ClN2O6 and a molecular weight of 517.02 g/mol. Its IUPAC name is (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid
PubChem CID139749808
Molecular FormulaC27H33ClN2O6
Molecular Weight517.02 g/mol
Exact Mass516.20
IUPAC Name(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid
SMILESCNC(=O)C[C@@H](OC(C)=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C27H33ClN2O6/c1-18(31)36-24(17-25(32)29-2)23(15-20-7-4-3-5-8-20)30-27(35)21(16-26(33)34)10-6-9-19-11-13-22(28)14-12-19/h3-5,7-8,11-14,21,23-24H,6,9-10,15-17H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)/t21-,23+,24-/m1/s1
InChIKeyHCHHZWAQEXHHIW-YFNKSVMNSA-N
XLogP3.55
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.02
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoate
CID 139749749
(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
CID 139749807
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
CID 58633540
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid?
The IUPAC name of (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid (CID 139749808) is (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid.
What is the SMILES notation for (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid?
The canonical SMILES for (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid is CNC(=O)C[C@@H](OC(C)=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid?
The InChIKey is HCHHZWAQEXHHIW-YFNKSVMNSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c1-18(31)36-24(17-25(32)29-2)23(15-20-7-4-3-5-8-20)30-27(35)21(16-26(33)34)10-6-9-19-11-13-22(28)14-12-19/h3-5,7-8,11-14,21,23-24H,6,9-10,15-17H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)/t21-,23+,24-/m1/s1.
What are the key properties of (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid?
(3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid has a molecular weight of 517.02 g/mol, XLogP of 3.55, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S,3R)-3-acetyloxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]-6-(4-chlorophenyl)hexanoic acid is sourced from PubChem (CID 139749808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).