N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide

C27H37N7O4 — CID 141331330

About N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide

N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (PubChem CID 141331330) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• PubChem CID: 141331330
• Molecular Formula: C27H37N7O4
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.29
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
• SMILES: CC(C)(C)C[C@H](NC(=O)c1ccc(N2CCN(C3CC3)CC2)cc1)C(=O)N1C[C@H](N=[N+]=[N-])[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C27H37N7O4/c1-27(2,3)14-20(26(37)34-15-21(30-31-28)24-23(34)22(35)16-38-24)29-25(36)17-4-6-18(7-5-17)32-10-12-33(13-11-32)19-8-9-19/h4-7,19-21,23-24H,8-16H2,1-3H3,(H,29,36)/t20-,21-,23+,24+/m0/s1
• InChIKey: AUWWUTHCJXSMDH-NEUULRRLSA-N
• XLogP: 2.36
• TPSA: 130.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (CID 141331330) is N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is CC(C)(C)C[C@H](NC(=O)c1ccc(N2CCN(C3CC3)CC2)cc1)C(=O)N1C[C@H](N=[N+]=[N-])[C@H]2OCC(=O)[C@H]21.

What is the InChIKey of N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

The InChIKey is AUWWUTHCJXSMDH-NEUULRRLSA-N. The full InChI is InChI=1S/C27H37N7O4/c1-27(2,3)14-20(26(37)34-15-21(30-31-28)24-23(34)22(35)16-38-24)29-25(36)17-4-6-18(7-5-17)32-10-12-33(13-11-32)19-8-9-19/h4-7,19-21,23-24H,8-16H2,1-3H3,(H,29,36)/t20-,21-,23+,24+/m0/s1.

What are the key properties of N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?

N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide has a molecular weight of 523.64 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is sourced from PubChem (CID 141331330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).