(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid

C27H31N3O4 — CID 21338614

IUPAC(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C27H31N3O4/c1-30(18-21-8-4-2-5-9-21)26(32)23(16-19-12-14-20(17-28)15-13-19)25(31)29-24(27(33)34)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22-24H,3,6-7,10-11,16,18H2,1H3,(H,29,31)(H,33,34)/t23-,24+/m1/s1
InChIKeyHRHZXTYEJJKVKG-RPWUZVMVSA-N
MW461.56 g/mol
LogP3.53
Rot. Bonds9

About (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid (PubChem CID 21338614) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid
PubChem CID21338614
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C27H31N3O4/c1-30(18-21-8-4-2-5-9-21)26(32)23(16-19-12-14-20(17-28)15-13-19)25(31)29-24(27(33)34)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22-24H,3,6-7,10-11,16,18H2,1H3,(H,29,31)(H,33,34)/t23-,24+/m1/s1
InChIKeyHRHZXTYEJJKVKG-RPWUZVMVSA-N
XLogP3.53
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
CID 23519941
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide
CID 21338596
2-(benzylcarbamoylamino)-2-cyclohexylacetic acid
CID 61182880
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296
N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 55586552
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid
CID 82330003
2-cyclohexyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 61197550
N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide
CID 55593957
1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea
CID 132970927
N-[1-[(4-cyanophenyl)methyl-methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 134004262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid (CID 21338614) is (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid?
The InChIKey is HRHZXTYEJJKVKG-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-30(18-21-8-4-2-5-9-21)26(32)23(16-19-12-14-20(17-28)15-13-19)25(31)29-24(27(33)34)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,22-24H,3,6-7,10-11,16,18H2,1H3,(H,29,31)(H,33,34)/t23-,24+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid has a molecular weight of 461.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 21338614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).