[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C48H63N6O10P — CID 87577300

About [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87577300) has the molecular formula C48H63N6O10P and a molecular weight of 915.04 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 87577300
• Molecular Formula: C48H63N6O10P
• Molecular Weight: 915.04 g/mol
• Exact Mass: 914.43
• IUPAC Name: [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(O[C@@H](C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)OP(=O)(O)O
• InChI: InChI=1S/C48H63N6O10P/c1-32(64-65(60,61)62)63-40(30-37(50-43(55)41(47(2,3)4)52-45(57)58)28-34-21-23-36(24-22-34)38-20-14-15-25-49-38)39(29-33-16-10-8-11-17-33)51-44(56)42(48(5,6)7)54-27-26-53(46(54)59)31-35-18-12-9-13-19-35/h8-25,32,37,39-42,52H,26-31H2,1-7H3,(H,50,55)(H,51,56)(H,57,58)(H2,60,61,62)/t32?,37-,39-,40-,41+,42+/m0/s1
• InChIKey: PSDNOMBKRXNMKO-RNZRUPCMSA-N
• XLogP: 6.77
• TPSA: 219.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.04
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 87577300) is [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(O[C@@H](C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)OP(=O)(O)O.

What is the InChIKey of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is PSDNOMBKRXNMKO-RNZRUPCMSA-N. The full InChI is InChI=1S/C48H63N6O10P/c1-32(64-65(60,61)62)63-40(30-37(50-43(55)41(47(2,3)4)52-45(57)58)28-34-21-23-36(24-22-34)38-20-14-15-25-49-38)39(29-33-16-10-8-11-17-33)51-44(56)42(48(5,6)7)54-27-26-53(46(54)59)31-35-18-12-9-13-19-35/h8-25,32,37,39-42,52H,26-31H2,1-7H3,(H,50,55)(H,51,56)(H,57,58)(H2,60,61,62)/t32?,37-,39-,40-,41+,42+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 915.04 g/mol, XLogP of 6.77, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-6-phenyl-4-(1-phosphonooxyethoxy)-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87577300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).