tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C35H46N4O5 — CID 70048433

About tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70048433) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 70048433
• Molecular Formula: C35H46N4O5
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)[C@@H](NCc1ccccn1)C(=O)NC(=O)C(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H46N4O5/c1-24(2)31(37-23-28-18-12-13-19-36-28)33(42)39-32(41)27(20-25-14-8-6-9-15-25)22-30(40)29(21-26-16-10-7-11-17-26)38-34(43)44-35(3,4)5/h6-19,24,27,29-31,37,40H,20-23H2,1-5H3,(H,38,43)(H,39,41,42)/t27?,29-,30-,31+/m0/s1
• InChIKey: PHINRPIAUDABGX-UNAXIYDHSA-N
• XLogP: 4.58
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70048433) is tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)[C@@H](NCc1ccccn1)C(=O)NC(=O)C(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is PHINRPIAUDABGX-UNAXIYDHSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-24(2)31(37-23-28-18-12-13-19-36-28)33(42)39-32(41)27(20-25-14-8-6-9-15-25)22-30(40)29(21-26-16-10-7-11-17-26)38-34(43)44-35(3,4)5/h6-19,24,27,29-31,37,40H,20-23H2,1-5H3,(H,38,43)(H,39,41,42)/t27?,29-,30-,31+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 602.78 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70048433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).