(2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

C28H31F2N5O4S — CID 175999396

IUPAC(2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@H](Cc1nc2ccc(F)cc2s1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C28H31F2N5O4S/c1-15(2)12-20(25(31)36)33-26(37)21(14-24-32-19-10-9-18(30)13-23(19)40-24)34-27(38)22-4-3-11-35(22)28(39)16-5-7-17(29)8-6-16/h5-10,13,15,20-22H,3-4,11-12,14H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t20?,21-,22-/m0/s1
InChIKeyCLAVOQPMUPJLSO-QIFDKBNDSA-N
MW571.65 g/mol
LogP2.92
Rot. Bonds10

About (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 175999396) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID175999396
Molecular FormulaC28H31F2N5O4S
Molecular Weight571.65 g/mol
Exact Mass571.21
IUPAC Name(2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@H](Cc1nc2ccc(F)cc2s1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C28H31F2N5O4S/c1-15(2)12-20(25(31)36)33-26(37)21(14-24-32-19-10-9-18(30)13-23(19)40-24)34-27(38)22-4-3-11-35(22)28(39)16-5-7-17(29)8-6-16/h5-10,13,15,20-22H,3-4,11-12,14H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t20?,21-,22-/m0/s1
InChIKeyCLAVOQPMUPJLSO-QIFDKBNDSA-N
XLogP2.92
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
N-decan-2-yl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843631
(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843620
tert-butyl (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 162663606
(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 139809503
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 90665698
N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 142442809
methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10875140
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[3-(aminomethyl)benzoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67873777
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67864088
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (CID 175999396) is (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is CC(C)CC(NC(=O)[C@H](Cc1nc2ccc(F)cc2s1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(F)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is CLAVOQPMUPJLSO-QIFDKBNDSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-15(2)12-20(25(31)36)33-26(37)21(14-24-32-19-10-9-18(30)13-23(19)40-24)34-27(38)22-4-3-11-35(22)28(39)16-5-7-17(29)8-6-16/h5-10,13,15,20-22H,3-4,11-12,14H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t20?,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 571.65 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175999396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).