(2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide

C38H48F2N6O9 — CID 58605618

About (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 58605618) has the molecular formula C38H48F2N6O9 and a molecular weight of 770.83 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 58605618
• Molecular Formula: C38H48F2N6O9
• Molecular Weight: 770.83 g/mol
• Exact Mass: 770.35
• IUPAC Name: (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1c(F)cccc1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cc(C)cc(OC)c1
• InChI: InChI=1S/C38H48F2N6O9/c1-4-9-27(33(49)37(53)42-18-29(48)44-31(34(41)50)22-14-20(2)15-24(16-22)55-3)43-35(51)28-17-23(47)19-46(28)38(54)32(21-10-6-5-7-11-21)45-36(52)30-25(39)12-8-13-26(30)40/h8,12-16,21,23,27-28,31-32,47H,4-7,9-11,17-19H2,1-3H3,(H2,41,50)(H,42,53)(H,43,51)(H,44,48)(H,45,52)/t23-,27?,28+,31?,32+/m1/s1
• InChIKey: GYXSYELNMRZVEP-ARTQGUMHSA-N
• XLogP: 1.24
• TPSA: 226.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.83
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide (CID 58605618) is (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1c(F)cccc1F)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cc(C)cc(OC)c1.

What is the InChIKey of (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is GYXSYELNMRZVEP-ARTQGUMHSA-N. The full InChI is InChI=1S/C38H48F2N6O9/c1-4-9-27(33(49)37(53)42-18-29(48)44-31(34(41)50)22-14-20(2)15-24(16-22)55-3)43-35(51)28-17-23(47)19-46(28)38(54)32(21-10-6-5-7-11-21)45-36(52)30-25(39)12-8-13-26(30)40/h8,12-16,21,23,27-28,31-32,47H,4-7,9-11,17-19H2,1-3H3,(H2,41,50)(H,42,53)(H,43,51)(H,44,48)(H,45,52)/t23-,27?,28+,31?,32+/m1/s1.

What are the key properties of (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 770.83 g/mol, XLogP of 1.24, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-[[2-[[2-amino-1-(3-methoxy-5-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-[(2,6-difluorobenzoyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58605618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).