methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate

C38H41ClN6O10S — CID 10440405

IUPACmethyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1
InChIInChI=1S/C38H41ClN6O10S/c1-20(2)30(32(46)35-41-27-19-23(37(50)54-5)10-17-29(27)55-35)42-34(48)28-7-6-18-45(28)36(49)31(21(3)4)43-33(47)22-8-13-25(14-9-22)40-38(51)44-56(52,53)26-15-11-24(39)12-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,42,48)(H,43,47)(H2,40,44,51)/t28-,30-,31-/m0/s1
InChIKeyRECNHUSMYYMKKI-ASVWTAOFSA-N
MW809.30 g/mol
LogP4.55
Rot. Bonds13

About methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 10440405) has the molecular formula C38H41ClN6O10S and a molecular weight of 809.30 g/mol. Its IUPAC name is methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate
PubChem CID10440405
Molecular FormulaC38H41ClN6O10S
Molecular Weight809.30 g/mol
Exact Mass808.23
IUPAC Namemethyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1
InChIInChI=1S/C38H41ClN6O10S/c1-20(2)30(32(46)35-41-27-19-23(37(50)54-5)10-17-29(27)55-35)42-34(48)28-7-6-18-45(28)36(49)31(21(3)4)43-33(47)22-8-13-25(14-9-22)40-38(51)44-56(52,53)26-15-11-24(39)12-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,42,48)(H,43,47)(H2,40,44,51)/t28-,30-,31-/m0/s1
InChIKeyRECNHUSMYYMKKI-ASVWTAOFSA-N
XLogP4.55
TPSA223.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.30
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate with MolForge

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Related Compounds

2-[2-[[1-[2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid
CID 85150156
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 70044142
4-N-(4-chlorophenyl)sulfonyl-1-N-[1-[2-[[1-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 19810392
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 11765694
1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide
CID 70045937
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-cyano-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10370853
benzyl N-[1-[2-[[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85104620
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078395
2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid
CID 91896230
2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
CID 70051906
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11758030
1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
CID 144985736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate (CID 10440405) is methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1.
What is the InChIKey of methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is RECNHUSMYYMKKI-ASVWTAOFSA-N. The full InChI is InChI=1S/C38H41ClN6O10S/c1-20(2)30(32(46)35-41-27-19-23(37(50)54-5)10-17-29(27)55-35)42-34(48)28-7-6-18-45(28)36(49)31(21(3)4)43-33(47)22-8-13-25(14-9-22)40-38(51)44-56(52,53)26-15-11-24(39)12-16-26/h8-17,19-21,28,30-31H,6-7,18H2,1-5H3,(H,42,48)(H,43,47)(H2,40,44,51)/t28-,30-,31-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 809.30 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-[[(2S)-1-[(2S)-2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10440405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).