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

C23H20Cl2LiN4O5S+ — CID 44625554

IUPAClithium 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
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cccc(C(=O)O)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C23H20Cl2N4O5S.Li/c1-9-15(24)16(25)18(26-9)20(30)28-17-12-7-29(8-13(12)17)23-27-14(19(35-23)22(33)34)6-10-3-2-4-11(5-10)21(31)32;/h2-5,12-13,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)(H,33,34);/q;+1/t12-,13+,17?;
InChIKeyQVLJQWONKVQIFW-NOCXUEPWSA-N
MW542.35 g/mol
LogP0.94
Rot. Bonds7

About 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

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 (PubChem CID 44625554) has the molecular formula C23H20Cl2LiN4O5S+ and a molecular weight of 542.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium 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
PubChem CID44625554
Molecular FormulaC23H20Cl2LiN4O5S+
Molecular Weight542.35 g/mol
Exact Mass541.07
IUPAC Namelithium 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
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cccc(C(=O)O)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C23H20Cl2N4O5S.Li/c1-9-15(24)16(25)18(26-9)20(30)28-17-12-7-29(8-13(12)17)23-27-14(19(35-23)22(33)34)6-10-3-2-4-11(5-10)21(31)32;/h2-5,12-13,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)(H,33,34);/q;+1/t12-,13+,17?;
InChIKeyQVLJQWONKVQIFW-NOCXUEPWSA-N
XLogP0.94
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.35
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cccc(C(=O)O)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of 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?
The InChIKey is QVLJQWONKVQIFW-NOCXUEPWSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5S.Li/c1-9-15(24)16(25)18(26-9)20(30)28-17-12-7-29(8-13(12)17)23-27-14(19(35-23)22(33)34)6-10-3-2-4-11(5-10)21(31)32;/h2-5,12-13,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)(H,33,34);/q;+1/t12-,13+,17?;.
What are the key properties of 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?
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 has a molecular weight of 542.35 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44625554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).