oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate

C33H45N3O6 — CID 70048183

IUPACoxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate
SMILESNC1c2ccccc2C(NC(=O)C(Cc2ccccc2)CC(O)C(CC2CCCCC2)NC(=O)OC2CCOC2)C1O
InChIInChI=1S/C33H45N3O6/c34-29-25-13-7-8-14-26(25)30(31(29)38)36-32(39)23(17-21-9-3-1-4-10-21)19-28(37)27(18-22-11-5-2-6-12-22)35-33(40)42-24-15-16-41-20-24/h1,3-4,7-10,13-14,22-24,27-31,37-38H,2,5-6,11-12,15-20,34H2,(H,35,40)(H,36,39)
InChIKeyWAWBVGAADVKKMV-UHFFFAOYSA-N
MW579.74 g/mol
LogP3.68
Rot. Bonds11

About oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate

oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate (PubChem CID 70048183) has the molecular formula C33H45N3O6 and a molecular weight of 579.74 g/mol. Its IUPAC name is oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate
PubChem CID70048183
Molecular FormulaC33H45N3O6
Molecular Weight579.74 g/mol
Exact Mass579.33
IUPAC Nameoxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate
SMILESNC1c2ccccc2C(NC(=O)C(Cc2ccccc2)CC(O)C(CC2CCCCC2)NC(=O)OC2CCOC2)C1O
InChIInChI=1S/C33H45N3O6/c34-29-25-13-7-8-14-26(25)30(31(29)38)36-32(39)23(17-21-9-3-1-4-10-21)19-28(37)27(18-22-11-5-2-6-12-22)35-33(40)42-24-15-16-41-20-24/h1,3-4,7-10,13-14,22-24,27-31,37-38H,2,5-6,11-12,15-20,34H2,(H,35,40)(H,36,39)
InChIKeyWAWBVGAADVKKMV-UHFFFAOYSA-N
XLogP3.68
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

[(1S,2R)-1-[[(2R,4S,5S)-2-benzyl-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]hexanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2,5-diaminopentanoate
CID 54109783
[(3S)-oxolan-3-yl] N-[(4S,5S,7R)-7-benzyl-5-hydroxy-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamate
CID 139615734
oxolan-3-yl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997110
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
[(3S)-oxan-3-yl] N-[(E,2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-[4-(2-morpholin-4-ylethoxy)phenyl]oct-7-en-2-yl]carbamate
CID 70056880
oxan-4-yl N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70058936
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891
[(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868221
[(3S)-oxolan-3-yl] N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 11426934
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate
CID 70059609
[(1S)-1-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(3S)-oxolan-3-yl]oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-2,3-dihydroinden-1-yl] (2R)-2,5-diaminopentanoate
CID 70048485
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate?
The IUPAC name of oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate (CID 70048183) is oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate?
The canonical SMILES for oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate is NC1c2ccccc2C(NC(=O)C(Cc2ccccc2)CC(O)C(CC2CCCCC2)NC(=O)OC2CCOC2)C1O.
What is the InChIKey of oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate?
The InChIKey is WAWBVGAADVKKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O6/c34-29-25-13-7-8-14-26(25)30(31(29)38)36-32(39)23(17-21-9-3-1-4-10-21)19-28(37)27(18-22-11-5-2-6-12-22)35-33(40)42-24-15-16-41-20-24/h1,3-4,7-10,13-14,22-24,27-31,37-38H,2,5-6,11-12,15-20,34H2,(H,35,40)(H,36,39).
What are the key properties of oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate?
oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate has a molecular weight of 579.74 g/mol, XLogP of 3.68, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 70048183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).