(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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane

C86H121N12O18P — CID 160871021

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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane

(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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane (PubChem CID 160871021) has the molecular formula C86H121N12O18P and a molecular weight of 1641.95 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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane.

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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane
• PubChem CID: 160871021
• Molecular Formula: C86H121N12O18P
• Molecular Weight: 1641.95 g/mol
• Exact Mass: 1640.87
• 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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane
• SMILES: C.C.CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(C)=O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)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/C42H57N6O9P.C42H56N6O9.2CH4/c1-6-15-31(36(51)40(55)43-23-33(50)45-34(39(54)47-58)26-16-9-7-10-17-26)44-38(53)32-22-28(57-42(3,4)5)24-48(32)41(56)35(27-18-11-8-12-19-27)46-37(52)30-21-14-13-20-29(30)25(2)49;1-6-15-31(36(51)40(55)44-23-33(50)46-34(37(43)52)26-16-9-7-10-17-26)45-39(54)32-22-28(57-42(3,4)5)24-48(32)41(56)35(27-18-11-8-12-19-27)47-38(53)30-21-14-13-20-29(30)25(2)49;;/h7,9-10,13-14,16-17,20-21,27-28,31-32,34-35H,6,8,11-12,15,18-19,22-24,58H2,1-5H3,(H,43,55)(H,44,53)(H,45,50)(H,46,52)(H,47,54);7,9-10,13-14,16-17,20-21,27-28,31-32,34-35H,6,8,11-12,15,18-19,22-24H2,1-5H3,(H2,43,52)(H,44,55)(H,45,54)(H,46,50)(H,47,53);2*1H4/t2*28-,31?,32+,34+,35+;;/m11../s1
• InChIKey: SLTHWYRTGVEVER-PVFVOMSDSA-N
• XLogP: 7.02
• TPSA: 432.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.95
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane?

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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane (CID 160871021) 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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane.

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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane?

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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane is C.C.CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(C)=O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane?

The InChIKey is SLTHWYRTGVEVER-PVFVOMSDSA-N. The full InChI is InChI=1S/C42H57N6O9P.C42H56N6O9.2CH4/c1-6-15-31(36(51)40(55)43-23-33(50)45-34(39(54)47-58)26-16-9-7-10-17-26)44-38(53)32-22-28(57-42(3,4)5)24-48(32)41(56)35(27-18-11-8-12-19-27)46-37(52)30-21-14-13-20-29(30)25(2)49;1-6-15-31(36(51)40(55)44-23-33(50)46-34(37(43)52)26-16-9-7-10-17-26)45-39(54)32-22-28(57-42(3,4)5)24-48(32)41(56)35(27-18-11-8-12-19-27)47-38(53)30-21-14-13-20-29(30)25(2)49;;/h7,9-10,13-14,16-17,20-21,27-28,31-32,34-35H,6,8,11-12,15,18-19,22-24,58H2,1-5H3,(H,43,55)(H,44,53)(H,45,50)(H,46,52)(H,47,54);7,9-10,13-14,16-17,20-21,27-28,31-32,34-35H,6,8,11-12,15,18-19,22-24H2,1-5H3,(H2,43,52)(H,44,55)(H,45,54)(H,46,50)(H,47,53);2*1H4/t2*28-,31?,32+,34+,35+;;/m11../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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane?

(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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane has a molecular weight of 1641.95 g/mol, XLogP of 7.02, 34 rotatable bonds, 10 hydrogen bond donors, and 18 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-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 160871021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).