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

C23H20Cl2LiN5O4S — CID 67500082

IUPAClithium 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
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(C(N)=O)cc5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C23H21Cl2N5O4S.Li/c1-9-15(24)16(25)18(27-9)21(32)29-17-12-7-30(8-13(12)17)23-28-14(19(35-23)22(33)34)6-10-2-4-11(5-3-10)20(26)31;/h2-5,12-13,17,27H,6-8H2,1H3,(H2,26,31)(H,29,32)(H,33,34);/q;+1/p-1/t12-,13+,17?;
InChIKeyKVBBYKVOIVFLLR-NOCXUEPWSA-M
MW540.36 g/mol
LogP-0.99
Rot. Bonds7

About 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

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 (PubChem CID 67500082) has the molecular formula C23H20Cl2LiN5O4S and a molecular weight of 540.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium 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
PubChem CID67500082
Molecular FormulaC23H20Cl2LiN5O4S
Molecular Weight540.36 g/mol
Exact Mass539.08
IUPAC Namelithium 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
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(C(N)=O)cc5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C23H21Cl2N5O4S.Li/c1-9-15(24)16(25)18(27-9)21(32)29-17-12-7-30(8-13(12)17)23-28-14(19(35-23)22(33)34)6-10-2-4-11(5-3-10)20(26)31;/h2-5,12-13,17,27H,6-8H2,1H3,(H2,26,31)(H,29,32)(H,33,34);/q;+1/p-1/t12-,13+,17?;
InChIKeyKVBBYKVOIVFLLR-NOCXUEPWSA-M
XLogP-0.99
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.36
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(C(N)=O)cc5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of 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?
The InChIKey is KVBBYKVOIVFLLR-NOCXUEPWSA-M. The full InChI is InChI=1S/C23H21Cl2N5O4S.Li/c1-9-15(24)16(25)18(27-9)21(32)29-17-12-7-30(8-13(12)17)23-28-14(19(35-23)22(33)34)6-10-2-4-11(5-3-10)20(26)31;/h2-5,12-13,17,27H,6-8H2,1H3,(H2,26,31)(H,29,32)(H,33,34);/q;+1/p-1/t12-,13+,17?;.
What are the key properties of 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?
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 has a molecular weight of 540.36 g/mol, XLogP of -0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67500082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).