(4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid

C27H22Cl3N5O3S — CID 67727687

IUPAC(4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid
SMILESCCc1cc2c(s1)-n1c(nnc1[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1)CN=C2c1ccccc1Cl
InChIInChI=1S/C27H22Cl3N5O3S/c1-2-15-12-17-24(16-5-3-4-6-18(16)28)31-13-22-33-34-25(35(22)27(17)39-15)21(9-10-23(36)37)32-26(38)14-7-8-19(29)20(30)11-14/h3-8,11-12,21H,2,9-10,13H2,1H3,(H,32,38)(H,36,37)/t21-/m1/s1
InChIKeyRMYRBHZMGKEELV-OAQYLSRUSA-N
MW602.93 g/mol
LogP6.54
Rot. Bonds8

About (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid

(4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid (PubChem CID 67727687) has the molecular formula C27H22Cl3N5O3S and a molecular weight of 602.93 g/mol. Its IUPAC name is (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid
PubChem CID67727687
Molecular FormulaC27H22Cl3N5O3S
Molecular Weight602.93 g/mol
Exact Mass601.05
IUPAC Name(4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid
SMILESCCc1cc2c(s1)-n1c(nnc1[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1)CN=C2c1ccccc1Cl
InChIInChI=1S/C27H22Cl3N5O3S/c1-2-15-12-17-24(16-5-3-4-6-18(16)28)31-13-22-33-34-25(35(22)27(17)39-15)21(9-10-23(36)37)32-26(38)14-7-8-19(29)20(30)11-14/h3-8,11-12,21H,2,9-10,13H2,1H3,(H,32,38)(H,36,37)/t21-/m1/s1
InChIKeyRMYRBHZMGKEELV-OAQYLSRUSA-N
XLogP6.54
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid with MolForge

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Related Compounds

3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 67727830
1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea
CID 67728158
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]acetamide
CID 3087287
2-[2-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-methylcarbamoyl]indol-1-yl]acetic acid
CID 67727724
benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate
CID 139710248
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
7-(2-chlorophenyl)-13-ethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424045
ethyl 4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-13-carboxylate
CID 70600872
5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride
CID 21451007
1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea
CID 67727729
7-(2-chlorophenyl)-13-methyl-4-[4-[4-(2-methylpropyl)phenyl]butyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14721144

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid?
The IUPAC name of (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid (CID 67727687) is (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid.
What is the SMILES notation for (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid?
The canonical SMILES for (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid is CCc1cc2c(s1)-n1c(nnc1[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1)CN=C2c1ccccc1Cl.
What is the InChIKey of (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid?
The InChIKey is RMYRBHZMGKEELV-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H22Cl3N5O3S/c1-2-15-12-17-24(16-5-3-4-6-18(16)28)31-13-22-33-34-25(35(22)27(17)39-15)21(9-10-23(36)37)32-26(38)14-7-8-19(29)20(30)11-14/h3-8,11-12,21H,2,9-10,13H2,1H3,(H,32,38)(H,36,37)/t21-/m1/s1.
What are the key properties of (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid?
(4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid has a molecular weight of 602.93 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-[(3,4-dichlorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 67727687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).