cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C27H33N5O7 — CID 135763022

About cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 135763022) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 135763022
• Molecular Formula: C27H33N5O7
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.24
• IUPAC Name: cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: CC[C@H](C(=O)N[C@H](/C=C/C(=O)OC1CCC1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O
• InChI: InChI=1S/C27H33N5O7/c1-3-22(32-13-5-8-20(27(32)37)30-25(35)21-14-16(2)39-31-21)26(36)29-18(15-17-11-12-28-24(17)34)9-10-23(33)38-19-6-4-7-19/h5,8-10,13-14,17-19,22H,3-4,6-7,11-12,15H2,1-2H3,(H,28,34)(H,29,36)(H,30,35)/b10-9+/t17-,18+,22+/m0/s1
• InChIKey: FTLNYBZAZFDPEI-FKODSDATSA-N
• XLogP: 2.01
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.01
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 cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 135763022) is cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

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

The canonical SMILES for cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CC[C@H](C(=O)N[C@H](/C=C/C(=O)OC1CCC1)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O.

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

The InChIKey is FTLNYBZAZFDPEI-FKODSDATSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-3-22(32-13-5-8-20(27(32)37)30-25(35)21-14-16(2)39-31-21)26(36)29-18(15-17-11-12-28-24(17)34)9-10-23(33)38-19-6-4-7-19/h5,8-10,13-14,17-19,22H,3-4,6-7,11-12,15H2,1-2H3,(H,28,34)(H,29,36)(H,30,35)/b10-9+/t17-,18+,22+/m0/s1.

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

cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 539.59 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 135763022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).