(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide

C45H54N8O9 — CID 58751266

About (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 58751266) has the molecular formula C45H54N8O9 and a molecular weight of 850.97 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide
• PubChem CID: 58751266
• Molecular Formula: C45H54N8O9
• Molecular Weight: 850.97 g/mol
• Exact Mass: 850.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(C)=O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C45H54N8O9/c1-3-15-34(39(56)43(60)47-25-36(55)51-37(40(46)57)28-16-7-4-8-17-28)50-42(59)35-24-31(49-45(62)48-30-20-11-6-12-21-30)26-53(35)44(61)38(29-18-9-5-10-19-29)52-41(58)33-23-14-13-22-32(33)27(2)54/h4,6-8,11-14,16-17,20-23,29,31,34-35,37-38H,3,5,9-10,15,18-19,24-26H2,1-2H3,(H2,46,57)(H,47,60)(H,50,59)(H,51,55)(H,52,58)(H2,48,49,62)/t31-,34?,35+,37+,38+/m1/s1
• InChIKey: HJLPXOGMVYFAPX-PWTKTODDSA-N
• XLogP: 2.67
• TPSA: 255.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.97
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	7
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)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide (CID 58751266) is (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(C)=O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide?

The InChIKey is HJLPXOGMVYFAPX-PWTKTODDSA-N. The full InChI is InChI=1S/C45H54N8O9/c1-3-15-34(39(56)43(60)47-25-36(55)51-37(40(46)57)28-16-7-4-8-17-28)50-42(59)35-24-31(49-45(62)48-30-20-11-6-12-21-30)26-53(35)44(61)38(29-18-9-5-10-19-29)52-41(58)33-23-14-13-22-32(33)27(2)54/h4,6-8,11-14,16-17,20-23,29,31,34-35,37-38H,3,5,9-10,15,18-19,24-26H2,1-2H3,(H2,46,57)(H,47,60)(H,50,59)(H,51,55)(H,52,58)(H2,48,49,62)/t31-,34?,35+,37+,38+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 850.97 g/mol, XLogP of 2.67, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-(phenylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58751266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).