N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C34H40N6O6S — CID 135236818

IUPACN-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](COc2cccc(/C=C(\C#N)C(=O)NC(C)(C)C)c2)NC(=O)[C@@H](NC(=O)c2cnc(C)s2)[C@@H](C)O)cc1
InChIInChI=1S/C34H40N6O6S/c1-20-10-12-23(13-11-20)17-37-31(43)27(38-33(45)29(21(2)41)39-32(44)28-18-36-22(3)47-28)19-46-26-9-7-8-24(15-26)14-25(16-35)30(42)40-34(4,5)6/h7-15,18,21,27,29,41H,17,19H2,1-6H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/b25-14+/t21-,27+,29+/m1/s1
InChIKeyOJZKMGGTENEWKN-RBSGNFQISA-N
MW660.80 g/mol
LogP2.94
Rot. Bonds13

About N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 135236818) has the molecular formula C34H40N6O6S and a molecular weight of 660.80 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID135236818
Molecular FormulaC34H40N6O6S
Molecular Weight660.80 g/mol
Exact Mass660.27
IUPAC NameN-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](COc2cccc(/C=C(\C#N)C(=O)NC(C)(C)C)c2)NC(=O)[C@@H](NC(=O)c2cnc(C)s2)[C@@H](C)O)cc1
InChIInChI=1S/C34H40N6O6S/c1-20-10-12-23(13-11-20)17-37-31(43)27(38-33(45)29(21(2)41)39-32(44)28-18-36-22(3)47-28)19-46-26-9-7-8-24(15-26)14-25(16-35)30(42)40-34(4,5)6/h7-15,18,21,27,29,41H,17,19H2,1-6H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/b25-14+/t21-,27+,29+/m1/s1
InChIKeyOJZKMGGTENEWKN-RBSGNFQISA-N
XLogP2.94
TPSA182.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.80
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 135236818) is N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ccc(CNC(=O)[C@H](COc2cccc(/C=C(\C#N)C(=O)NC(C)(C)C)c2)NC(=O)[C@@H](NC(=O)c2cnc(C)s2)[C@@H](C)O)cc1.
What is the InChIKey of N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is OJZKMGGTENEWKN-RBSGNFQISA-N. The full InChI is InChI=1S/C34H40N6O6S/c1-20-10-12-23(13-11-20)17-37-31(43)27(38-33(45)29(21(2)41)39-32(44)28-18-36-22(3)47-28)19-46-26-9-7-8-24(15-26)14-25(16-35)30(42)40-34(4,5)6/h7-15,18,21,27,29,41H,17,19H2,1-6H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/b25-14+/t21-,27+,29+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 660.80 g/mol, XLogP of 2.94, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[[(2S)-3-[3-[(E)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135236818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).