[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C48H63N7O6 — CID 68510578

About [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 68510578) has the molecular formula C48H63N7O6 and a molecular weight of 834.08 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 68510578
• Molecular Formula: C48H63N7O6
• Molecular Weight: 834.08 g/mol
• Exact Mass: 833.48
• IUPAC Name: [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: Cc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccc(-c4cccc(C)n4)cc3)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1
• InChI: InChI=1S/C48H63N7O6/c1-31-15-13-19-36(49-31)30-54-25-26-55(45(54)59)42(48(6,7)8)44(58)51-37(27-33-17-11-10-12-18-33)29-40(56)39(52-43(57)41(47(3,4)5)53(9)46(60)61)28-34-21-23-35(24-22-34)38-20-14-16-32(2)50-38/h10-24,37,39-42,56H,25-30H2,1-9H3,(H,51,58)(H,52,57)(H,60,61)/t37-,39-,40+,41+,42+/m0/s1
• InChIKey: YCYSEBODXRTXPD-LLSMIMKKSA-N
• XLogP: 6.64
• TPSA: 168.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.08
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 68510578) is [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is Cc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)C[C@@H](O)[C@H](Cc3ccc(-c4cccc(C)n4)cc3)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1.

What is the InChIKey of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is YCYSEBODXRTXPD-LLSMIMKKSA-N. The full InChI is InChI=1S/C48H63N7O6/c1-31-15-13-19-36(49-31)30-54-25-26-55(45(54)59)42(48(6,7)8)44(58)51-37(27-33-17-11-10-12-18-33)29-40(56)39(52-43(57)41(47(3,4)5)53(9)46(60)61)28-34-21-23-35(24-22-34)38-20-14-16-32(2)50-38/h10-24,37,39-42,56H,25-30H2,1-9H3,(H,51,58)(H,52,57)(H,60,61)/t37-,39-,40+,41+,42+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 834.08 g/mol, XLogP of 6.64, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68510578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).