(2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H35N3O3S — CID 170120110

IUPAC(2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C\C(=C/C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C
InChIInChI=1S/C28H35N3O3S/c1-6-8-9-21(7-2)25(18(3)4)28(34)31-16-23(32)14-24(31)27(33)29-15-20-10-12-22(13-11-20)26-19(5)30-17-35-26/h6-13,17-18,23-25,32H,1,14-16H2,2-5H3,(H,29,33)/b9-8-,21-7+/t23-,24+,25-/m1/s1
InChIKeyCIBVPBBAHUUNHP-BKTMUTMESA-N
MW493.67 g/mol
LogP4.66
Rot. Bonds9

About (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170120110) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID170120110
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name(2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=C/C=C\C(=C/C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C
InChIInChI=1S/C28H35N3O3S/c1-6-8-9-21(7-2)25(18(3)4)28(34)31-16-23(32)14-24(31)27(33)29-15-20-10-12-22(13-11-20)26-19(5)30-17-35-26/h6-13,17-18,23-25,32H,1,14-16H2,2-5H3,(H,29,33)/b9-8-,21-7+/t23-,24+,25-/m1/s1
InChIKeyCIBVPBBAHUUNHP-BKTMUTMESA-N
XLogP4.66
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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CID 146201796
(2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529190
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(2S,4R)-1-[(2R)-2-amino-3,3,3-trifluoropropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134582230
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
(2S,4R)-1-[(2R)-2-(1-fluorocyclopropyl)-2-(propan-2-ylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166564835
1-[2-cyclopropyl-2-(propan-2-ylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
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(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 148569293

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170120110) is (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=C/C=C\C(=C/C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C.
What is the InChIKey of (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CIBVPBBAHUUNHP-BKTMUTMESA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-6-8-9-21(7-2)25(18(3)4)28(34)31-16-23(32)14-24(31)27(33)29-15-20-10-12-22(13-11-20)26-19(5)30-17-35-26/h6-13,17-18,23-25,32H,1,14-16H2,2-5H3,(H,29,33)/b9-8-,21-7+/t23-,24+,25-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 493.67 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R,3E,4Z)-3-ethylidene-2-propan-2-ylhepta-4,6-dienoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170120110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).