3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

C27H31N5O5 — CID 163257098

About 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 163257098) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
• PubChem CID: 163257098
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
• SMILES: Nc1cccn([C@@H](C#CC2CC2)C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCC2=CCCC=C2)c1=O
• InChI: InChI=1S/C27H31N5O5/c28-20-7-4-14-32(27(20)37)22(11-10-17-8-9-17)25(35)31-21(15-19-12-13-29-24(19)34)23(33)26(36)30-16-18-5-2-1-3-6-18/h2,4-7,14,17,19,21-22H,1,3,8-9,12-13,15-16,28H2,(H,29,34)(H,30,36)(H,31,35)/t19-,21?,22-/m0/s1
• InChIKey: TXESJPHLNIZFAY-LLLPINGXSA-N
• XLogP: 0.36
• TPSA: 152.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The IUPAC name of 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 163257098) is 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

What is the SMILES notation for 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The canonical SMILES for 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is Nc1cccn([C@@H](C#CC2CC2)C(=O)NC(C[C@@H]2CCNC2=O)C(=O)C(=O)NCC2=CCCC=C2)c1=O.

What is the InChIKey of 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

The InChIKey is TXESJPHLNIZFAY-LLLPINGXSA-N. The full InChI is InChI=1S/C27H31N5O5/c28-20-7-4-14-32(27(20)37)22(11-10-17-8-9-17)25(35)31-21(15-19-12-13-29-24(19)34)23(33)26(36)30-16-18-5-2-1-3-6-18/h2,4-7,14,17,19,21-22H,1,3,8-9,12-13,15-16,28H2,(H,29,34)(H,30,36)(H,31,35)/t19-,21?,22-/m0/s1.

What are the key properties of 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?

3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 505.58 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-(3-amino-2-oxo-1-pyridinyl)-4-cyclopropylbut-3-ynoyl]amino]-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 163257098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).