benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate

C26H26N4O4S — CID 174574020

IUPACbenzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCc1ccccc1)[C@@H](CC)C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1
InChIInChI=1S/C26H26N4O4S/c1-2-20(22(27)25(33)34-14-16-6-4-3-5-7-16)24(32)30-26-29-21(15-35-26)17-8-10-18(11-9-17)23(31)28-19-12-13-19/h3-11,15,19-20,27H,2,12-14H2,1H3,(H,28,31)(H,29,30,32)/b27-22-/t20-/m1/s1
InChIKeyBXOBNOIGVNJNAE-OLUGBCFNSA-N
MW490.59 g/mol
LogP4.43
Rot. Bonds10

About benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate

benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate (PubChem CID 174574020) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
PubChem CID174574020
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Namebenzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCc1ccccc1)[C@@H](CC)C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1
InChIInChI=1S/C26H26N4O4S/c1-2-20(22(27)25(33)34-14-16-6-4-3-5-7-16)24(32)30-26-29-21(15-35-26)17-8-10-18(11-9-17)23(31)28-19-12-13-19/h3-11,15,19-20,27H,2,12-14H2,1H3,(H,28,31)(H,29,30,32)/b27-22-/t20-/m1/s1
InChIKeyBXOBNOIGVNJNAE-OLUGBCFNSA-N
XLogP4.43
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174559342
tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174574120
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
CID 24952167
benzyl 2-imino-3-[[5-(4-propoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pentanoate
CID 174574026
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-oxazolidine-3-carboxylate
CID 24956802
benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate
CID 143681120
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate
CID 86621877
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
CID 86621876
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
CID 86621883
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The IUPAC name of benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate (CID 174574020) is benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate.
What is the SMILES notation for benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The canonical SMILES for benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate is [H]/N=C(\C(=O)OCc1ccccc1)[C@@H](CC)C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1.
What is the InChIKey of benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The InChIKey is BXOBNOIGVNJNAE-OLUGBCFNSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-20(22(27)25(33)34-14-16-6-4-3-5-7-16)24(32)30-26-29-21(15-35-26)17-8-10-18(11-9-17)23(31)28-19-12-13-19/h3-11,15,19-20,27H,2,12-14H2,1H3,(H,28,31)(H,29,30,32)/b27-22-/t20-/m1/s1.
What are the key properties of benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate has a molecular weight of 490.59 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate is sourced from PubChem (CID 174574020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).