(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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

C42H59N6O9P — CID 58605919

IUPAC(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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
SMILESCCCC(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
InChIInChI=1S/C42H59N6O9P/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/h7,9-10,13-14,16-17,20-21,27-28,31-32,34-36,51H,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)/t28-,31?,32+,34+,35+,36?/m1/s1
InChIKeyAGCRUNNVZOXJFS-UGNGDLEWSA-N
MW822.94 g/mol
LogP2.88
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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

(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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 (PubChem CID 58605919) has the molecular formula C42H59N6O9P and a molecular weight of 822.94 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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
PubChem CID58605919
Molecular FormulaC42H59N6O9P
Molecular Weight822.94 g/mol
Exact Mass822.41
IUPAC Name(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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
SMILESCCCC(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
InChIInChI=1S/C42H59N6O9P/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/h7,9-10,13-14,16-17,20-21,27-28,31-32,34-36,51H,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)/t28-,31?,32+,34+,35+,36?/m1/s1
InChIKeyAGCRUNNVZOXJFS-UGNGDLEWSA-N
XLogP2.88
TPSA212.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.94
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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 (CID 58605919) is (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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 is 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.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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?
The InChIKey is AGCRUNNVZOXJFS-UGNGDLEWSA-N. The full InChI is InChI=1S/C42H59N6O9P/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/h7,9-10,13-14,16-17,20-21,27-28,31-32,34-36,51H,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)/t28-,31?,32+,34+,35+,36?/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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?
(2S,4R)-1-[(2S)-2-[(2-acetylbenzoyl)amino]-2-cyclohexylacetyl]-N-[2-hydroxy-1-oxo-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 has a molecular weight of 822.94 g/mol, XLogP of 2.88, 17 rotatable bonds, 6 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-[2-hydroxy-1-oxo-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 is sourced from PubChem (CID 58605919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).