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4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid

C31H40ClN5O6 — CID 146584603

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid
SMILESCC(N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)C(CC(=O)O)Cc3cccnc3)C2)COC1(C)C
InChIInChI=1S/C31H40ClN5O6/c1-20(33)28(41)37-25(18-43-30(37,2)3)27(40)35-31(16-21-7-9-24(32)10-8-21)11-5-13-36(19-31)29(42)23(15-26(38)39)14-22-6-4-12-34-17-22/h4,6-10,12,17,20,23,25H,5,11,13-16,18-19,33H2,1-3H3,(H,35,40)(H,38,39)/t20?,23?,25-,31+/m0/s1
InChIKeyJMGZOFSIZPKNTI-XDCUDGQDSA-N
MW614.14 g/mol
LogP2.40
Rot. Bonds10

About 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid

4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid (PubChem CID 146584603) has the molecular formula C31H40ClN5O6 and a molecular weight of 614.14 g/mol. Its IUPAC name is 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid
PubChem CID146584603
Molecular FormulaC31H40ClN5O6
Molecular Weight614.14 g/mol
Exact Mass613.27
IUPAC Name4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid
SMILESCC(N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)C(CC(=O)O)Cc3cccnc3)C2)COC1(C)C
InChIInChI=1S/C31H40ClN5O6/c1-20(33)28(41)37-25(18-43-30(37,2)3)27(40)35-31(16-21-7-9-24(32)10-8-21)11-5-13-36(19-31)29(42)23(15-26(38)39)14-22-6-4-12-34-17-22/h4,6-10,12,17,20,23,25H,5,11,13-16,18-19,33H2,1-3H3,(H,35,40)(H,38,39)/t20?,23?,25-,31+/m0/s1
InChIKeyJMGZOFSIZPKNTI-XDCUDGQDSA-N
XLogP2.40
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.14
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid?
The IUPAC name of 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid (CID 146584603) is 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid?
The canonical SMILES for 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid is CC(N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)C(CC(=O)O)Cc3cccnc3)C2)COC1(C)C.
What is the InChIKey of 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid?
The InChIKey is JMGZOFSIZPKNTI-XDCUDGQDSA-N. The full InChI is InChI=1S/C31H40ClN5O6/c1-20(33)28(41)37-25(18-43-30(37,2)3)27(40)35-31(16-21-7-9-24(32)10-8-21)11-5-13-36(19-31)29(42)23(15-26(38)39)14-22-6-4-12-34-17-22/h4,6-10,12,17,20,23,25H,5,11,13-16,18-19,33H2,1-3H3,(H,35,40)(H,38,39)/t20?,23?,25-,31+/m0/s1.
What are the key properties of 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid?
4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid has a molecular weight of 614.14 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid is sourced from PubChem (CID 146584603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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