N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide

C26H34IN3O5 — CID 69003673

About N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide

N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide (PubChem CID 69003673) has the molecular formula C26H34IN3O5 and a molecular weight of 595.48 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide
• PubChem CID: 69003673
• Molecular Formula: C26H34IN3O5
• Molecular Weight: 595.48 g/mol
• Exact Mass: 595.15
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide
• SMILES: CC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](C)[C@H]3OCC(=O)[C@H]32)C2(CI)CCCC2)cc1
• InChI: InChI=1S/C26H34IN3O5/c1-15(2)23(32)28-18-8-6-17(7-9-18)24(33)29-22(26(14-27)10-4-5-11-26)25(34)30-12-16(3)21-20(30)19(31)13-35-21/h6-9,15-16,20-22H,4-5,10-14H2,1-3H3,(H,28,32)(H,29,33)/t16-,20+,21+,22+/m0/s1
• InChIKey: SYXNJWRWYJWPCA-JJCGOBCMSA-N
• XLogP: 3.19
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide?

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide (CID 69003673) is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide.

What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide?

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](C)[C@H]3OCC(=O)[C@H]32)C2(CI)CCCC2)cc1.

What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide?

The InChIKey is SYXNJWRWYJWPCA-JJCGOBCMSA-N. The full InChI is InChI=1S/C26H34IN3O5/c1-15(2)23(32)28-18-8-6-17(7-9-18)24(33)29-22(26(14-27)10-4-5-11-26)25(34)30-12-16(3)21-20(30)19(31)13-35-21/h6-9,15-16,20-22H,4-5,10-14H2,1-3H3,(H,28,32)(H,29,33)/t16-,20+,21+,22+/m0/s1.

What are the key properties of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide?

N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide has a molecular weight of 595.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 69003673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).