oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate

C31H36N2O6 — CID 57340692

IUPACoxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC1CCOC1
InChIInChI=1S/C31H36N2O6/c1-21-26(13-8-14-28(21)34)30(36)33-27(18-23-11-6-3-7-12-23)29(35)19-24(17-22-9-4-2-5-10-22)32-31(37)39-25-15-16-38-20-25/h2-14,24-25,27,29,34-35H,15-20H2,1H3,(H,32,37)(H,33,36)/t24-,25?,27-,29-/m0/s1
InChIKeyOIYWUIVVYWULGM-WVZKSLIHSA-N
MW532.64 g/mol
LogP3.92
Rot. Bonds11

About oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate

oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57340692) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57340692
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Nameoxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC1CCOC1
InChIInChI=1S/C31H36N2O6/c1-21-26(13-8-14-28(21)34)30(36)33-27(18-23-11-6-3-7-12-23)29(35)19-24(17-22-9-4-2-5-10-22)32-31(37)39-25-15-16-38-20-25/h2-14,24-25,27,29,34-35H,15-20H2,1H3,(H,32,37)(H,33,36)/t24-,25?,27-,29-/m0/s1
InChIKeyOIYWUIVVYWULGM-WVZKSLIHSA-N
XLogP3.92
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57340692) is oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is OIYWUIVVYWULGM-WVZKSLIHSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-21-26(13-8-14-28(21)34)30(36)33-27(18-23-11-6-3-7-12-23)29(35)19-24(17-22-9-4-2-5-10-22)32-31(37)39-25-15-16-38-20-25/h2-14,24-25,27,29,34-35H,15-20H2,1H3,(H,32,37)(H,33,36)/t24-,25?,27-,29-/m0/s1.
What are the key properties of oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate?
oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 532.64 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57340692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).