tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C26H37N3O6S — CID 22997008

IUPACtert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(OC1CCCC1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C26H37N3O6S/c1-26(2,3)34-25(31)28-23(16-19-10-5-4-6-11-19)24(30)18-29(35-21-13-7-8-14-21)36(32,33)22-15-9-12-20(27)17-22/h4-6,9-12,15,17,21,23-24,30H,7-8,13-14,16,18,27H2,1-3H3,(H,28,31)
InChIKeyPFNQPKGGVCTXHM-UHFFFAOYSA-N
MW519.66 g/mol
LogP3.63
Rot. Bonds10

About tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 22997008) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID22997008
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Nametert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(OC1CCCC1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C26H37N3O6S/c1-26(2,3)34-25(31)28-23(16-19-10-5-4-6-11-19)24(30)18-29(35-21-13-7-8-14-21)36(32,33)22-15-9-12-20(27)17-22/h4-6,9-12,15,17,21,23-24,30H,7-8,13-14,16,18,27H2,1-3H3,(H,28,31)
InChIKeyPFNQPKGGVCTXHM-UHFFFAOYSA-N
XLogP3.63
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740288
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22997131
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356275
[(2S,3R)-4-[[3-[(2-amino-2-oxoethyl)amino]phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57264410
tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59888607
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 154323246
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-propan-2-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide;3-amino-N-propan-2-yloxybenzenesulfonamide;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 91193224
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 22997008) is tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(OC1CCCC1)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is PFNQPKGGVCTXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-26(2,3)34-25(31)28-23(16-19-10-5-4-6-11-19)24(30)18-29(35-21-13-7-8-14-21)36(32,33)22-15-9-12-20(27)17-22/h4-6,9-12,15,17,21,23-24,30H,7-8,13-14,16,18,27H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 519.66 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22997008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).