methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H57N5O8 — CID 56594630

About methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 56594630) has the molecular formula C42H57N5O8 and a molecular weight of 759.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56594630
• Molecular Formula: C42H57N5O8
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.42
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc2)c1
• InChI: InChI=1S/C42H57N5O8/c1-41(2,3)34(46-39(52)54-8)37(50)44-31(22-26-14-11-10-12-15-26)25-33(48)32(45-38(51)35(42(4,5)6)47-40(53)55-9)23-27-18-20-28(21-19-27)29-16-13-17-30(24-29)36(49)43-7/h10-21,24,31-35,48H,22-23,25H2,1-9H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t31-,32-,33-,34+,35+/m0/s1
• InChIKey: WGOKCICVWFOGTO-ABANCFTRSA-N
• XLogP: 4.76
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 56594630) is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc2)c1.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WGOKCICVWFOGTO-ABANCFTRSA-N. The full InChI is InChI=1S/C42H57N5O8/c1-41(2,3)34(46-39(52)54-8)37(50)44-31(22-26-14-11-10-12-15-26)25-33(48)32(45-38(51)35(42(4,5)6)47-40(53)55-9)23-27-18-20-28(21-19-27)29-16-13-17-30(24-29)36(49)43-7/h10-21,24,31-35,48H,22-23,25H2,1-9H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)/t31-,32-,33-,34+,35+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 759.95 g/mol, XLogP of 4.76, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56594630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).