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

C25H29N5O4S — CID 157444562

IUPAC(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1
InChIInChI=1S/C25H29N5O4S/c1-4-15(2)20(31)27-16(3)25(33)30-13-8-11-18(30)21(32)29-23-19(17-9-6-5-7-10-17)28-24(35-23)22-26-12-14-34-22/h5-7,9-10,12,14-16,18H,4,8,11,13H2,1-3H3,(H,27,31)(H,29,32)/t15-,16+,18+/m1/s1
InChIKeyJAVZTUKZWPXSBP-RYRKJORJSA-N
MW495.61 g/mol
LogP3.95
Rot. Bonds8

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

(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 157444562) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID157444562
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1
InChIInChI=1S/C25H29N5O4S/c1-4-15(2)20(31)27-16(3)25(33)30-13-8-11-18(30)21(32)29-23-19(17-9-6-5-7-10-17)28-24(35-23)22-26-12-14-34-22/h5-7,9-10,12,14-16,18H,4,8,11,13H2,1-3H3,(H,27,31)(H,29,32)/t15-,16+,18+/m1/s1
InChIKeyJAVZTUKZWPXSBP-RYRKJORJSA-N
XLogP3.95
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 126658135
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 78128141
(2S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 142596997
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 159159531
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 158161871
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]ethoxy]phenyl]acetyl]-N-[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 88968141
(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157368165
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911897
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
(2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 161285000
ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 58911747
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58208772

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 157444562) is (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is JAVZTUKZWPXSBP-RYRKJORJSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-4-15(2)20(31)27-16(3)25(33)30-13-8-11-18(30)21(32)29-23-19(17-9-6-5-7-10-17)28-24(35-23)22-26-12-14-34-22/h5-7,9-10,12,14-16,18H,4,8,11,13H2,1-3H3,(H,27,31)(H,29,32)/t15-,16+,18+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157444562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).