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

C41H56N4O8 — CID 56594497

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

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 56594497) has the molecular formula C41H56N4O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56594497
• Molecular Formula: C41H56N4O8
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.41
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(CO)cc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C41H56N4O8/c1-40(2,3)34(44-38(50)52-7)36(48)42-31(22-26-12-10-9-11-13-26)24-33(47)32(43-37(49)35(41(4,5)6)45-39(51)53-8)23-27-14-18-29(19-15-27)30-20-16-28(25-46)17-21-30/h9-21,31-35,46-47H,22-25H2,1-8H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)/t31-,32-,33-,34+,35+/m0/s1
• InChIKey: IGFSOVJRAURHHV-ABANCFTRSA-N
• XLogP: 4.89
• TPSA: 175.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	4.89
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-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 56594497) is methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccc(CO)cc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.

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

The InChIKey is IGFSOVJRAURHHV-ABANCFTRSA-N. The full InChI is InChI=1S/C41H56N4O8/c1-40(2,3)34(44-38(50)52-7)36(48)42-31(22-26-12-10-9-11-13-26)24-33(47)32(43-37(49)35(41(4,5)6)45-39(51)53-8)23-27-14-18-29(19-15-27)30-20-16-28(25-46)17-21-30/h9-21,31-35,46-47H,22-25H2,1-8H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)/t31-,32-,33-,34+,35+/m0/s1.

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

methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 732.92 g/mol, XLogP of 4.89, 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-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56594497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).