propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C31H35N5O7 — CID 91069567

About propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 91069567) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 91069567
• Molecular Formula: C31H35N5O7
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.25
• IUPAC Name: propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccccc3)C(=O)N[C@H](C=CC(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
• InChI: InChI=1S/C31H35N5O7/c1-19(2)42-27(37)12-11-23(18-22-13-14-32-28(22)38)33-30(40)26(17-21-8-5-4-6-9-21)36-15-7-10-24(31(36)41)34-29(39)25-16-20(3)43-35-25/h4-12,15-16,19,22-23,26H,13-14,17-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/t22-,23+,26-/m0/s1
• InChIKey: GDKSFXZDBNFUIQ-ZEVJAHDQSA-N
• XLogP: 2.70
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 91069567) is propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccccc3)C(=O)N[C@H](C=CC(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1.

What is the InChIKey of propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The InChIKey is GDKSFXZDBNFUIQ-ZEVJAHDQSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-19(2)42-27(37)12-11-23(18-22-13-14-32-28(22)38)33-30(40)26(17-21-8-5-4-6-9-21)36-15-7-10-24(31(36)41)34-29(39)25-16-20(3)43-35-25/h4-12,15-16,19,22-23,26H,13-14,17-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)/t22-,23+,26-/m0/s1.

What are the key properties of propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 589.65 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 91069567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).