tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate

C24H37N5O5 — CID 135598583

IUPACtert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
SMILESCC(C)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1noc(N)n1
InChIInChI=1S/C24H37N5O5/c1-15(2)17(21(31)26-12-11-20-28-22(25)34-29-20)14-19(30)18(13-16-9-7-6-8-10-16)27-23(32)33-24(3,4)5/h6-10,15,17-19,30H,11-14H2,1-5H3,(H,26,31)(H,27,32)(H2,25,28,29)/t17-,18+,19+/m1/s1
InChIKeyUIFVSVMHRWIBLZ-QYZOEREBSA-N
MW475.59 g/mol
LogP2.47
Rot. Bonds11

About tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate (PubChem CID 135598583) has the molecular formula C24H37N5O5 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
PubChem CID135598583
Molecular FormulaC24H37N5O5
Molecular Weight475.59 g/mol
Exact Mass475.28
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
SMILESCC(C)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1noc(N)n1
InChIInChI=1S/C24H37N5O5/c1-15(2)17(21(31)26-12-11-20-28-22(25)34-29-20)14-19(30)18(13-16-9-7-6-8-10-16)27-23(32)33-24(3,4)5/h6-10,15,17-19,30H,11-14H2,1-5H3,(H,26,31)(H,27,32)(H2,25,28,29)/t17-,18+,19+/m1/s1
InChIKeyUIFVSVMHRWIBLZ-QYZOEREBSA-N
XLogP2.47
TPSA152.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,4S,5S)-5-amino-N-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-6-phenyl-2-propan-2-ylhexanamide
CID 135678156
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
CID 135686652
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
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
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,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57366701
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate (CID 135598583) is tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate is CC(C)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1noc(N)n1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
The InChIKey is UIFVSVMHRWIBLZ-QYZOEREBSA-N. The full InChI is InChI=1S/C24H37N5O5/c1-15(2)17(21(31)26-12-11-20-28-22(25)34-29-20)14-19(30)18(13-16-9-7-6-8-10-16)27-23(32)33-24(3,4)5/h6-10,15,17-19,30H,11-14H2,1-5H3,(H,26,31)(H,27,32)(H2,25,28,29)/t17-,18+,19+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-[2-(5-amino-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate is sourced from PubChem (CID 135598583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).