tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate

C35H44N2O6 — CID 73345198

IUPACtert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIInChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-28(21-24-15-8-5-9-16-24)29(38)22-25(18-12-17-23-13-6-4-7-14-23)33(41)37-30-26-19-10-11-20-27(26)31(39)32(30)40/h4-11,13-16,19-20,25,28-32,38-40H,12,17-18,21-22H2,1-3H3,(H,36,42)(H,37,41)/t25-,28+,29+,30-,31-,32+/m1/s1
InChIKeyBNEUUKYSHWONFU-SZGRBJMUSA-N
MW588.75 g/mol
LogP4.78
Rot. Bonds12

About tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate (PubChem CID 73345198) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
PubChem CID73345198
Molecular FormulaC35H44N2O6
Molecular Weight588.75 g/mol
Exact Mass588.32
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H]1c2ccccc2[C@@H](O)[C@H]1O
InChIInChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-28(21-24-15-8-5-9-16-24)29(38)22-25(18-12-17-23-13-6-4-7-14-23)33(41)37-30-26-19-10-11-20-27(26)31(39)32(30)40/h4-11,13-16,19-20,25,28-32,38-40H,12,17-18,21-22H2,1-3H3,(H,36,42)(H,37,41)/t25-,28+,29+,30-,31-,32+/m1/s1
InChIKeyBNEUUKYSHWONFU-SZGRBJMUSA-N
XLogP4.78
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479360
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[3-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenylheptan-2-yl]carbamate
CID 70056872
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
4-hydroxy-2-[(2-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221103
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70047751
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate (CID 73345198) is tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H]1c2ccccc2[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
The InChIKey is BNEUUKYSHWONFU-SZGRBJMUSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-28(21-24-15-8-5-9-16-24)29(38)22-25(18-12-17-23-13-6-4-7-14-23)33(41)37-30-26-19-10-11-20-27(26)31(39)32(30)40/h4-11,13-16,19-20,25,28-32,38-40H,12,17-18,21-22H2,1-3H3,(H,36,42)(H,37,41)/t25-,28+,29+,30-,31-,32+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 4.78, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate is sourced from PubChem (CID 73345198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).