2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C39H55N3O6 — CID 10327048

IUPAC2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC(C)(C)C
InChIInChI=1S/C39H55N3O6/c1-38(2,3)27-47-36(45)40-32(22-29-16-10-7-11-17-29)34(43)25-42(24-31-20-14-9-15-21-31)26-35(44)33(23-30-18-12-8-13-19-30)41-37(46)48-28-39(4,5)6/h7-21,32-35,43-44H,22-28H2,1-6H3,(H,40,45)(H,41,46)/t32-,33-,34+,35+/m0/s1
InChIKeyUYPLYRODZQEEPX-NUXXNWGHSA-N
MW661.88 g/mol
LogP5.98
Rot. Bonds16

About 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 10327048) has the molecular formula C39H55N3O6 and a molecular weight of 661.88 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID10327048
Molecular FormulaC39H55N3O6
Molecular Weight661.88 g/mol
Exact Mass661.41
IUPAC Name2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC(C)(C)C
InChIInChI=1S/C39H55N3O6/c1-38(2,3)27-47-36(45)40-32(22-29-16-10-7-11-17-29)34(43)25-42(24-31-20-14-9-15-21-31)26-35(44)33(23-30-18-12-8-13-19-30)41-37(46)48-28-39(4,5)6/h7-21,32-35,43-44H,22-28H2,1-6H3,(H,40,45)(H,41,46)/t32-,33-,34+,35+/m0/s1
InChIKeyUYPLYRODZQEEPX-NUXXNWGHSA-N
XLogP5.98
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.88
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57366709
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68687987
benzyl N-[(2S,3S)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[acetyl(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S,3R)-4-[benzyl-(2-diazoacetyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 158611683
tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
CID 67671649
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 10327048) is 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is UYPLYRODZQEEPX-NUXXNWGHSA-N. The full InChI is InChI=1S/C39H55N3O6/c1-38(2,3)27-47-36(45)40-32(22-29-16-10-7-11-17-29)34(43)25-42(24-31-20-14-9-15-21-31)26-35(44)33(23-30-18-12-8-13-19-30)41-37(46)48-28-39(4,5)6/h7-21,32-35,43-44H,22-28H2,1-6H3,(H,40,45)(H,41,46)/t32-,33-,34+,35+/m0/s1.
What are the key properties of 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 661.88 g/mol, XLogP of 5.98, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10327048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).