(2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C28H33N5O4 — CID 146208920

IUPAC(2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(-c2ncco2)c1
InChIInChI=1S/C28H33N5O4/c34-26(21-3-1-4-22(17-21)27-30-13-16-37-27)32-24(28(35)36)11-15-33-14-10-19(18-33)6-8-23-9-7-20-5-2-12-29-25(20)31-23/h1,3-4,7,9,13,16-17,19,24H,2,5-6,8,10-12,14-15,18H2,(H,29,31)(H,32,34)(H,35,36)/t19-,24+/m1/s1
InChIKeyZGKSGBFGWYQRMG-DVECYGJZSA-N
MW503.60 g/mol
LogP3.62
Rot. Bonds10

About (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208920) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146208920
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name(2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(-c2ncco2)c1
InChIInChI=1S/C28H33N5O4/c34-26(21-3-1-4-22(17-21)27-30-13-16-37-27)32-24(28(35)36)11-15-33-14-10-19(18-33)6-8-23-9-7-20-5-2-12-29-25(20)31-23/h1,3-4,7,9,13,16-17,19,24H,2,5-6,8,10-12,14-15,18H2,(H,29,31)(H,32,34)(H,35,36)/t19-,24+/m1/s1
InChIKeyZGKSGBFGWYQRMG-DVECYGJZSA-N
XLogP3.62
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

1-(3,5-Bis-oxazol-2-YL-phenyl)-3-{(1R,3R)-3-[(S)-3-(4-fluoro-benzyl)-piperidin-1-YL]-3-hydroxy-1-methyl-propyl}-urea
CID 44455460
N-cyclohexyl-3-methoxy-1-[3-(1,3-oxazol-2-yl)quinolin-2-yl]piperidin-4-amine
CID 118263771
[4-(Cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-yl]methanol
CID 118263775
(3R,4R)-4-(cyclohexylamino)-1-[3-(1,3-oxazol-2-yl)quinolin-2-yl]piperidin-3-ol
CID 118263776
[4-(Cyclohexylamino)-1-[3-(1,3-oxazol-2-yl)quinolin-2-yl]piperidin-3-yl]methanol
CID 118263801
(S)-2-(benzo[d]oxazole-5-
CID 146192692
(R)-2-(benzo[d]oxazole-5-
CID 146192799
(2R)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146209112
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-4-(5-phenyl-1,3-oxazol-2-yl)butanamide
CID 45887827
N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(5-oxopyrrolidin-2-yl)pentan-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 10144580
N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(6-oxopiperidin-2-yl)pentan-2-yl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 10210425
N-[2-(3,5-difluorophenyl)ethyl]-2-(dipropylamino)-6-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 10224465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208920) is (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(-c2ncco2)c1.
What is the InChIKey of (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is ZGKSGBFGWYQRMG-DVECYGJZSA-N. The full InChI is InChI=1S/C28H33N5O4/c34-26(21-3-1-4-22(17-21)27-30-13-16-37-27)32-24(28(35)36)11-15-33-14-10-19(18-33)6-8-23-9-7-20-5-2-12-29-25(20)31-23/h1,3-4,7,9,13,16-17,19,24H,2,5-6,8,10-12,14-15,18H2,(H,29,31)(H,32,34)(H,35,36)/t19-,24+/m1/s1.
What are the key properties of (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 503.60 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(1,3-oxazol-2-yl)benzoyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).