pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C39H48N6O5 — CID 18655598

About pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 18655598) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 18655598
• Molecular Formula: C39H48N6O5
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.37
• IUPAC Name: pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
• InChI: InChI=1S/C39H48N6O5/c1-4-28(2)36(44-38(48)45(3)26-32-19-11-12-21-41-32)37(47)42-33(22-29-14-7-5-8-15-29)24-35(46)34(23-30-16-9-6-10-17-30)43-39(49)50-27-31-18-13-20-40-25-31/h5-21,25,28,33-36,46H,4,22-24,26-27H2,1-3H3,(H,42,47)(H,43,49)(H,44,48)/t28-,33-,34-,35-,36-/m0/s1
• InChIKey: JKURYWMARXKMQS-KCAPAQDDSA-N
• XLogP: 5.05
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 18655598) is pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.

What is the InChIKey of pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is JKURYWMARXKMQS-KCAPAQDDSA-N. The full InChI is InChI=1S/C39H48N6O5/c1-4-28(2)36(44-38(48)45(3)26-32-19-11-12-21-41-32)37(47)42-33(22-29-14-7-5-8-15-29)24-35(46)34(23-30-16-9-6-10-17-30)43-39(49)50-27-31-18-13-20-40-25-31/h5-21,25,28,33-36,46H,4,22-24,26-27H2,1-3H3,(H,42,47)(H,43,49)(H,44,48)/t28-,33-,34-,35-,36-/m0/s1.

What are the key properties of pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 680.85 g/mol, XLogP of 5.05, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 18655598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).