pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate

C35H46N4O7 — CID 57065269

About pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57065269) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 57065269
• Molecular Formula: C35H46N4O7
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.34
• IUPAC Name: pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)C(Cc1ccccc1)C(O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H46N4O7/c1-23(2)29(36)32(42)39(34(44)45-22-26-18-12-13-19-37-26)28(21-25-16-10-7-11-17-25)31(41)30(40)27(20-24-14-8-6-9-15-24)38-33(43)46-35(3,4)5/h6-19,23,27-31,40-41H,20-22,36H2,1-5H3,(H,38,43)/t27-,28?,29-,30?,31?/m0/s1
• InChIKey: GHTRMYWFTKYEBJ-JHGYMKCXSA-N
• XLogP: 4.00
• TPSA: 164.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate (CID 57065269) is pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](N)C(=O)N(C(=O)OCc1ccccn1)C(Cc1ccccc1)C(O)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is GHTRMYWFTKYEBJ-JHGYMKCXSA-N. The full InChI is InChI=1S/C35H46N4O7/c1-23(2)29(36)32(42)39(34(44)45-22-26-18-12-13-19-37-26)28(21-25-16-10-7-11-17-25)31(41)30(40)27(20-24-14-8-6-9-15-24)38-33(43)46-35(3,4)5/h6-19,23,27-31,40-41H,20-22,36H2,1-5H3,(H,38,43)/t27-,28?,29-,30?,31?/m0/s1.

What are the key properties of pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?

pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 634.77 g/mol, XLogP of 4.00, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57065269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).