tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate

C25H43N3O5 — CID 69359435

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCCCC(O)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIInChI=1S/C25H43N3O5/c1-7-11-20(29)22(23(31)27-15-17(2)3)26-16-21(30)19(14-18-12-9-8-10-13-18)28-24(32)33-25(4,5)6/h8-10,12-13,17,19-22,26,29-30H,7,11,14-16H2,1-6H3,(H,27,31)(H,28,32)/t19-,20?,21+,22?/m0/s1
InChIKeyXHCLGMLCWJQNIK-XZFTYKLISA-N
MW465.64 g/mol
LogP2.37
Rot. Bonds13

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69359435) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID69359435
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCCCC(O)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIInChI=1S/C25H43N3O5/c1-7-11-20(29)22(23(31)27-15-17(2)3)26-16-21(30)19(14-18-12-9-8-10-13-18)28-24(32)33-25(4,5)6/h8-10,12-13,17,19-22,26,29-30H,7,11,14-16H2,1-6H3,(H,27,31)(H,28,32)/t19-,20?,21+,22?/m0/s1
InChIKeyXHCLGMLCWJQNIK-XZFTYKLISA-N
XLogP2.37
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
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-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
methyl (2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 10556680
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118181204
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
CID 69356868
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate (CID 69359435) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate is CCCC(O)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is XHCLGMLCWJQNIK-XZFTYKLISA-N. The full InChI is InChI=1S/C25H43N3O5/c1-7-11-20(29)22(23(31)27-15-17(2)3)26-16-21(30)19(14-18-12-9-8-10-13-18)28-24(32)33-25(4,5)6/h8-10,12-13,17,19-22,26,29-30H,7,11,14-16H2,1-6H3,(H,27,31)(H,28,32)/t19-,20?,21+,22?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 465.64 g/mol, XLogP of 2.37, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69359435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).