lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate

C22H24Cl2LiN5O4S — CID 67499683

IUPAClithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NC5CCCC5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C22H25Cl2N5O4S.Li/c1-9-15(23)16(24)18(25-9)20(31)28-17-11-7-29(8-12(11)17)22-27-13(19(34-22)21(32)33)6-14(30)26-10-4-2-3-5-10;/h10-12,17,25H,2-8H2,1H3,(H,26,30)(H,28,31)(H,32,33);/q;+1/p-1/t11-,12+,17?;
InChIKeyQUVFKIFZUSWETR-FLJPNMGQSA-M
MW532.38 g/mol
LogP-1.08
Rot. Bonds7

About lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate

lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate (PubChem CID 67499683) has the molecular formula C22H24Cl2LiN5O4S and a molecular weight of 532.38 g/mol. Its IUPAC name is lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namelithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
PubChem CID67499683
Molecular FormulaC22H24Cl2LiN5O4S
Molecular Weight532.38 g/mol
Exact Mass531.11
IUPAC Namelithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NC5CCCC5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C22H25Cl2N5O4S.Li/c1-9-15(23)16(24)18(25-9)20(31)28-17-11-7-29(8-12(11)17)22-27-13(19(34-22)21(32)33)6-14(30)26-10-4-2-3-5-10;/h10-12,17,25H,2-8H2,1H3,(H,26,30)(H,28,31)(H,32,33);/q;+1/p-1/t11-,12+,17?;
InChIKeyQUVFKIFZUSWETR-FLJPNMGQSA-M
XLogP-1.08
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
CID 67501524
lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate
CID 44625798
lithium 4-[(4-carbamoylphenyl)methyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
CID 67500082
lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride
CID 173076793
4-cyclohexyl-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44626075
4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 67211401
4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44626279
lithium 4-[(3-carboxyphenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44625554
4-[(4-butoxyphenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44625314
lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate
CID 44625623
4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44625238
2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 44626143

Frequently Asked Questions

What is the IUPAC name of lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate (CID 67499683) is lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NC5CCCC5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is QUVFKIFZUSWETR-FLJPNMGQSA-M. The full InChI is InChI=1S/C22H25Cl2N5O4S.Li/c1-9-15(23)16(24)18(25-9)20(31)28-17-11-7-29(8-12(11)17)22-27-13(19(34-22)21(32)33)6-14(30)26-10-4-2-3-5-10;/h10-12,17,25H,2-8H2,1H3,(H,26,30)(H,28,31)(H,32,33);/q;+1/p-1/t11-,12+,17?;.
What are the key properties of lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 532.38 g/mol, XLogP of -1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 67499683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).