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

C26H28Cl2N4O4S — CID 44625314

IUPAC4-[(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
SMILESCCCCOc1ccc(Cc2nc(N3C[C@@H]4C(NC(=O)c5[nH]c(C)c(Cl)c5Cl)[C@@H]4C3)sc2C(=O)O)cc1
InChIInChI=1S/C26H28Cl2N4O4S/c1-3-4-9-36-15-7-5-14(6-8-15)10-18-23(25(34)35)37-26(30-18)32-11-16-17(12-32)21(16)31-24(33)22-20(28)19(27)13(2)29-22/h5-8,16-17,21,29H,3-4,9-12H2,1-2H3,(H,31,33)(H,34,35)/t16-,17+,21?
InChIKeyWHQLXKPEYGFZEB-QRTHJKPMSA-N
MW563.51 g/mol
LogP5.42
Rot. Bonds10

About 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

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 (PubChem CID 44625314) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID44625314
Molecular FormulaC26H28Cl2N4O4S
Molecular Weight563.51 g/mol
Exact Mass562.12
IUPAC Name4-[(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
SMILESCCCCOc1ccc(Cc2nc(N3C[C@@H]4C(NC(=O)c5[nH]c(C)c(Cl)c5Cl)[C@@H]4C3)sc2C(=O)O)cc1
InChIInChI=1S/C26H28Cl2N4O4S/c1-3-4-9-36-15-7-5-14(6-8-15)10-18-23(25(34)35)37-26(30-18)32-11-16-17(12-32)21(16)31-24(33)22-20(28)19(27)13(2)29-22/h5-8,16-17,21,29H,3-4,9-12H2,1-2H3,(H,31,33)(H,34,35)/t16-,17+,21?
InChIKeyWHQLXKPEYGFZEB-QRTHJKPMSA-N
XLogP5.42
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(Cc2nc(N3C[C@@H]4C(NC(=O)c5[nH]c(C)c(Cl)c5Cl)[C@@H]4C3)sc2C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is WHQLXKPEYGFZEB-QRTHJKPMSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S/c1-3-4-9-36-15-7-5-14(6-8-15)10-18-23(25(34)35)37-26(30-18)32-11-16-17(12-32)21(16)31-24(33)22-20(28)19(27)13(2)29-22/h5-8,16-17,21,29H,3-4,9-12H2,1-2H3,(H,31,33)(H,34,35)/t16-,17+,21?.
What are the key properties of 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?
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 has a molecular weight of 563.51 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44625314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).