2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid

C21H27Cl2N5O6S — CID 11996136

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)NC[C@H](C)OC)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C21H27Cl2N5O6S/c1-9(33-3)7-24-18(29)16-17(20(31)32)35-21(27-16)28-6-5-11(12(8-28)34-4)26-19(30)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,29)(H,26,30)(H,31,32)/t9-,11+,12-/m0/s1
InChIKeyGJPLARNFXUUBBL-WCQGTBRESA-N
MW548.45 g/mol
LogP2.57
Rot. Bonds9

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 11996136) has the molecular formula C21H27Cl2N5O6S and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid
PubChem CID11996136
Molecular FormulaC21H27Cl2N5O6S
Molecular Weight548.45 g/mol
Exact Mass547.11
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)NC[C@H](C)OC)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C21H27Cl2N5O6S/c1-9(33-3)7-24-18(29)16-17(20(31)32)35-21(27-16)28-6-5-11(12(8-28)34-4)26-19(30)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,29)(H,26,30)(H,31,32)/t9-,11+,12-/m0/s1
InChIKeyGJPLARNFXUUBBL-WCQGTBRESA-N
XLogP2.57
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid (CID 11996136) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(C(=O)NC[C@H](C)OC)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GJPLARNFXUUBBL-WCQGTBRESA-N. The full InChI is InChI=1S/C21H27Cl2N5O6S/c1-9(33-3)7-24-18(29)16-17(20(31)32)35-21(27-16)28-6-5-11(12(8-28)34-4)26-19(30)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,29)(H,26,30)(H,31,32)/t9-,11+,12-/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 548.45 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-2-methoxypropyl]carbamoyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 11996136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).