[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate

C26H29N3O7S — CID 72648556

IUPAC[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
SMILESCCC(NC(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N1CCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H29N3O7S/c1-2-19(23(30)25-28-20-12-6-7-13-21(20)35-25)27-24(31)22(36-26(32)29-14-8-9-15-29)17-37(33,34)16-18-10-4-3-5-11-18/h3-7,10-13,19,22H,2,8-9,14-17H2,1H3,(H,27,31)
InChIKeyMLVOSDLCPIAFNB-UHFFFAOYSA-N
MW527.60 g/mol
LogP3.12
Rot. Bonds10

About [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate

[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate (PubChem CID 72648556) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
PubChem CID72648556
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Name[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
SMILESCCC(NC(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N1CCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H29N3O7S/c1-2-19(23(30)25-28-20-12-6-7-13-21(20)35-25)27-24(31)22(36-26(32)29-14-8-9-15-29)17-37(33,34)16-18-10-4-3-5-11-18/h3-7,10-13,19,22H,2,8-9,14-17H2,1H3,(H,27,31)
InChIKeyMLVOSDLCPIAFNB-UHFFFAOYSA-N
XLogP3.12
TPSA135.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[1,3-benzoxazole-2-carbonyl(propyl)amino]-3-benzylsulfonyl-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 91004716
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide
CID 10231060
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamate
CID 11612144
ethane;methylcyclohexane;(2-oxo-2-piperidin-1-ylethyl) N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamate
CID 143134062
N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
CID 69454522
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]morpholine-4-carboxamide
CID 11190399
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 10144514
2-(benzylsulfonylmethyl)-4-oxo-N-[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 58649551
N-[(2R)-3-benzylsulfonyl-1-oxo-1-[[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 10239892
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide
CID 70015075
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 90845281
(2R)-2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 58628213

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate (CID 72648556) is [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate is CCC(NC(=O)C(CS(=O)(=O)Cc1ccccc1)OC(=O)N1CCCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate?
The InChIKey is MLVOSDLCPIAFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-2-19(23(30)25-28-20-12-6-7-13-21(20)35-25)27-24(31)22(36-26(32)29-14-8-9-15-29)17-37(33,34)16-18-10-4-3-5-11-18/h3-7,10-13,19,22H,2,8-9,14-17H2,1H3,(H,27,31).
What are the key properties of [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate?
[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 72648556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).