5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C38H46ClN5O11S — CID 90693461

IUPAC5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C(NC(=O)C(CCc1ccc2ccccc2n1)NC(=O)C(CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(C=C(Cl)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C38H46ClN5O11S/c1-38(2,3)33(36(51)41-26(21-32(47)48)20-30(39)56(4,53)54)44-35(50)28(17-16-25-15-14-24-12-8-9-13-27(24)40-25)42-34(49)29(18-19-31(45)46)43-37(52)55-22-23-10-6-5-7-11-23/h5-15,20,26,28-29,33H,16-19,21-22H2,1-4H3,(H,41,51)(H,42,49)(H,43,52)(H,44,50)(H,45,46)(H,47,48)
InChIKeyRAACJMASIOSCAC-UHFFFAOYSA-N
MW816.33 g/mol
LogP3.43
Rot. Bonds19

About 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 90693461) has the molecular formula C38H46ClN5O11S and a molecular weight of 816.33 g/mol. Its IUPAC name is 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID90693461
Molecular FormulaC38H46ClN5O11S
Molecular Weight816.33 g/mol
Exact Mass815.26
IUPAC Name5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C(NC(=O)C(CCc1ccc2ccccc2n1)NC(=O)C(CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(C=C(Cl)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C38H46ClN5O11S/c1-38(2,3)33(36(51)41-26(21-32(47)48)20-30(39)56(4,53)54)44-35(50)28(17-16-25-15-14-24-12-8-9-13-27(24)40-25)42-34(49)29(18-19-31(45)46)43-37(52)55-22-23-10-6-5-7-11-23/h5-15,20,26,28-29,33H,16-19,21-22H2,1-4H3,(H,41,51)(H,42,49)(H,43,52)(H,44,50)(H,45,46)(H,47,48)
InChIKeyRAACJMASIOSCAC-UHFFFAOYSA-N
XLogP3.43
TPSA247.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.33
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(Z,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-chloro-5-methylsulfonylpent-4-enoic acid
CID 44519987
5-[[1-[[1-[(1-carboxy-4-methylsulfonylbut-3-en-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-quinolin-2-ylpropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 90788808
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
CID 129067283
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 44520165
(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid
CID 158164436
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(3S)-4-[[1-[[2-[[(E)-5-amino-5-oxo-1-phenoxysulfonylpent-1-en-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-quinolin-2-ylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 129271520
(3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 173301654
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 90693461) is 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)C(NC(=O)C(CCc1ccc2ccccc2n1)NC(=O)C(CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(C=C(Cl)S(C)(=O)=O)CC(=O)O.
What is the InChIKey of 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is RAACJMASIOSCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46ClN5O11S/c1-38(2,3)33(36(51)41-26(21-32(47)48)20-30(39)56(4,53)54)44-35(50)28(17-16-25-15-14-24-12-8-9-13-27(24)40-25)42-34(49)29(18-19-31(45)46)43-37(52)55-22-23-10-6-5-7-11-23/h5-15,20,26,28-29,33H,16-19,21-22H2,1-4H3,(H,41,51)(H,42,49)(H,43,52)(H,44,50)(H,45,46)(H,47,48).
What are the key properties of 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 816.33 g/mol, XLogP of 3.43, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 90693461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).