(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C54H74N10O6S2 — CID 158127738

IUPAC(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/2C27H37N5O3S/c2*1-3-17(2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(30-27(28)36-25)18-11-6-4-7-12-18/h2*4,6-7,11-12,17,19-20,22H,3,5,8-10,13-16H2,1-2H3,(H2,28,30)(H,29,33)(H,31,34)/t2*17-,20+,22+/m11/s1
InChIKeyFSJVHQNTUQDGBF-UKQJLJKTSA-N
MW1023.38 g/mol
LogP8.87
Rot. Bonds16

About (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 158127738) has the molecular formula C54H74N10O6S2 and a molecular weight of 1023.38 g/mol. Its IUPAC name is (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID158127738
Molecular FormulaC54H74N10O6S2
Molecular Weight1023.38 g/mol
Exact Mass1022.52
IUPAC Name(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/2C27H37N5O3S/c2*1-3-17(2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(30-27(28)36-25)18-11-6-4-7-12-18/h2*4,6-7,11-12,17,19-20,22H,3,5,8-10,13-16H2,1-2H3,(H2,28,30)(H,29,33)(H,31,34)/t2*17-,20+,22+/m11/s1
InChIKeyFSJVHQNTUQDGBF-UKQJLJKTSA-N
XLogP8.87
TPSA234.84 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001023.38
LogP ≤ 58.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-phenyl-2-(phenylcarbamothioylamino)acetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 137632741
(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 161505708
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632926
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
CID 44633048
N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
CID 44633163
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44633797
(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 57513661
(2R)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 57513686
N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
CID 58038990
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[11-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-11-oxoundecanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 58208719
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-[4-[3-[5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-3-oxopropyl]phenyl]propanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 58208723
4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]piperidine-1-carboxamide
CID 58208724

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 158127738) is (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is FSJVHQNTUQDGBF-UKQJLJKTSA-N. The full InChI is InChI=1S/2C27H37N5O3S/c2*1-3-17(2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(30-27(28)36-25)18-11-6-4-7-12-18/h2*4,6-7,11-12,17,19-20,22H,3,5,8-10,13-16H2,1-2H3,(H2,28,30)(H,29,33)(H,31,34)/t2*17-,20+,22+/m11/s1.
What are the key properties of (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1023.38 g/mol, XLogP of 8.87, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158127738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).