2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate

C35H48N4O7 — CID 67725656

About 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate

2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate (PubChem CID 67725656) has the molecular formula C35H48N4O7 and a molecular weight of 636.79 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate
• PubChem CID: 67725656
• Molecular Formula: C35H48N4O7
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.35
• IUPAC Name: 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate
• SMILES: CC(C)COC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C.NC(=O)OCc1cccnc1
• InChI: InChI=1S/C28H40N2O5.C7H8N2O2/c1-20(2)18-34-27(32)29-24(15-22-11-7-5-8-12-22)17-26(31)25(16-23-13-9-6-10-14-23)30-28(33)35-19-21(3)4;8-7(10)11-5-6-2-1-3-9-4-6/h5-14,20-21,24-26,31H,15-19H2,1-4H3,(H,29,32)(H,30,33);1-4H,5H2,(H2,8,10)/t24-,25-,26-;/m0./s1
• InChIKey: OZQHIOPEJOTWQD-OUKLVGRUSA-N
• XLogP: 5.40
• TPSA: 162.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate?

The IUPAC name of 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate (CID 67725656) is 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate is CC(C)COC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C.NC(=O)OCc1cccnc1.

What is the InChIKey of 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate?

The InChIKey is OZQHIOPEJOTWQD-OUKLVGRUSA-N. The full InChI is InChI=1S/C28H40N2O5.C7H8N2O2/c1-20(2)18-34-27(32)29-24(15-22-11-7-5-8-12-22)17-26(31)25(16-23-13-9-6-10-14-23)30-28(33)35-19-21(3)4;8-7(10)11-5-6-2-1-3-9-4-6/h5-14,20-21,24-26,31H,15-19H2,1-4H3,(H,29,32)(H,30,33);1-4H,5H2,(H2,8,10)/t24-,25-,26-;/m0./s1.

What are the key properties of 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate?

2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate has a molecular weight of 636.79 g/mol, XLogP of 5.40, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate is sourced from PubChem (CID 67725656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).