2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid

C19H22Cl2N4O6S — CID 25030708

IUPAC2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOC1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIInChI=1S/C19H22Cl2N4O6S/c1-9-13(20)14(21)15(23-9)16(26)24-12-3-4-25(18-22-5-11(32-18)17(27)28)8-19(12)30-6-10(29-2)7-31-19/h5,10,12,23H,3-4,6-8H2,1-2H3,(H,24,26)(H,27,28)/t10?,12-,19?/m1/s1
InChIKeyRINSZEUILDCFND-LFBZESBLSA-N
MW505.38 g/mol
LogP2.55
Rot. Bonds5

About 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid

2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25030708) has the molecular formula C19H22Cl2N4O6S and a molecular weight of 505.38 g/mol. Its IUPAC name is 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25030708
Molecular FormulaC19H22Cl2N4O6S
Molecular Weight505.38 g/mol
Exact Mass504.06
IUPAC Name2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOC1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1
InChIInChI=1S/C19H22Cl2N4O6S/c1-9-13(20)14(21)15(23-9)16(26)24-12-3-4-25(18-22-5-11(32-18)17(27)28)8-19(12)30-6-10(29-2)7-31-19/h5,10,12,23H,3-4,6-8H2,1-2H3,(H,24,26)(H,27,28)/t10?,12-,19?/m1/s1
InChIKeyRINSZEUILDCFND-LFBZESBLSA-N
XLogP2.55
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid (CID 25030708) is 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid is COC1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1.
What is the InChIKey of 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RINSZEUILDCFND-LFBZESBLSA-N. The full InChI is InChI=1S/C19H22Cl2N4O6S/c1-9-13(20)14(21)15(23-9)16(26)24-12-3-4-25(18-22-5-11(32-18)17(27)28)8-19(12)30-6-10(29-2)7-31-19/h5,10,12,23H,3-4,6-8H2,1-2H3,(H,24,26)(H,27,28)/t10?,12-,19?/m1/s1.
What are the key properties of 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid?
2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 505.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-11-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxy-1,5-dioxa-8-azaspiro[5.5]undecan-8-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25030708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).