2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C24H27ClN6O5S — CID 59615436

IUPAC2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C24H27ClN6O5S/c1-3-15-19(25)30-20(27-15)21(32)28-16-9-10-31(23-26-13(2)18(37-23)22(33)34)11-17(16)29-24(35)36-12-14-7-5-4-6-8-14/h4-8,16-17H,3,9-12H2,1-2H3,(H,27,30)(H,28,32)(H,29,35)(H,33,34)/t16-,17-/m1/s1
InChIKeyGWZSCSGGJPPBLP-IAGOWNOFSA-N
MW547.04 g/mol
LogP3.39
Rot. Bonds8

About 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59615436) has the molecular formula C24H27ClN6O5S and a molecular weight of 547.04 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59615436
Molecular FormulaC24H27ClN6O5S
Molecular Weight547.04 g/mol
Exact Mass546.15
IUPAC Name2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C24H27ClN6O5S/c1-3-15-19(25)30-20(27-15)21(32)28-16-9-10-31(23-26-13(2)18(37-23)22(33)34)11-17(16)29-24(35)36-12-14-7-5-4-6-8-14/h4-8,16-17H,3,9-12H2,1-2H3,(H,27,30)(H,28,32)(H,29,35)(H,33,34)/t16-,17-/m1/s1
InChIKeyGWZSCSGGJPPBLP-IAGOWNOFSA-N
XLogP3.39
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.04
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59615436) is 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2NC(=O)OCc2ccccc2)nc1Cl.
What is the InChIKey of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GWZSCSGGJPPBLP-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H27ClN6O5S/c1-3-15-19(25)30-20(27-15)21(32)28-16-9-10-31(23-26-13(2)18(37-23)22(33)34)11-17(16)29-24(35)36-12-14-7-5-4-6-8-14/h4-8,16-17H,3,9-12H2,1-2H3,(H,27,30)(H,28,32)(H,29,35)(H,33,34)/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 547.04 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(phenylmethoxycarbonylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).