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

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 Name: 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
• Molecular Formula: C31H40ClN5O6
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.27
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: JMGZOFSIZPKNTI-XDCUDGQDSA-N
• XLogP: 2.40
• TPSA: 155.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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).