(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C30H36N2O4 — CID 24874016

IUPAC(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1cccnc1)[C@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N2O4/c1-22(24-14-9-6-10-15-24)32(21-23-12-7-5-8-13-23)28(25-16-11-19-31-20-25)26(17-18-27(33)34)29(35)36-30(2,3)4/h5-16,19-20,22,26,28H,17-18,21H2,1-4H3,(H,33,34)/t22-,26+,28-/m1/s1
InChIKeyANCAHRWLYCDORG-AEAGWUPHSA-N
MW488.63 g/mol
LogP6.21
Rot. Bonds11

About (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 24874016) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID24874016
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1cccnc1)[C@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N2O4/c1-22(24-14-9-6-10-15-24)32(21-23-12-7-5-8-13-23)28(25-16-11-19-31-20-25)26(17-18-27(33)34)29(35)36-30(2,3)4/h5-16,19-20,22,26,28H,17-18,21H2,1-4H3,(H,33,34)/t22-,26+,28-/m1/s1
InChIKeyANCAHRWLYCDORG-AEAGWUPHSA-N
XLogP6.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
(2R)-5,5,5-trifluoro-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyridin-3-ylethyl]pentanoic acid
CID 90079979
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid
CID 65058589
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175691602
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 24874016) is (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1cccnc1)[C@H](CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is ANCAHRWLYCDORG-AEAGWUPHSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-22(24-14-9-6-10-15-24)32(21-23-12-7-5-8-13-23)28(25-16-11-19-31-20-25)26(17-18-27(33)34)29(35)36-30(2,3)4/h5-16,19-20,22,26,28H,17-18,21H2,1-4H3,(H,33,34)/t22-,26+,28-/m1/s1.
What are the key properties of (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 488.63 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 24874016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).