3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid

C27H27Cl2N5O3 — CID 122193796

IUPAC3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid
SMILESCc1ccc2c3c(n(CCC(=O)O)c2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIInChI=1S/C27H27Cl2N5O3/c1-15-4-5-18-19-13-27(3,8-6-22(19)33(23(18)10-15)9-7-24(35)36)31-26(37)25-20(28)11-17(12-21(25)29)34-14-30-16(2)32-34/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,31,37)(H,35,36)/t27-/m1/s1
InChIKeyZHEVHMGOEMGZIZ-HHHXNRCGSA-N
MW540.45 g/mol
LogP5.30
Rot. Bonds6

About 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid

3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid (PubChem CID 122193796) has the molecular formula C27H27Cl2N5O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid
PubChem CID122193796
Molecular FormulaC27H27Cl2N5O3
Molecular Weight540.45 g/mol
Exact Mass539.15
IUPAC Name3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid
SMILESCc1ccc2c3c(n(CCC(=O)O)c2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIInChI=1S/C27H27Cl2N5O3/c1-15-4-5-18-19-13-27(3,8-6-22(19)33(23(18)10-15)9-7-24(35)36)31-26(37)25-20(28)11-17(12-21(25)29)34-14-30-16(2)32-34/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,31,37)(H,35,36)/t27-/m1/s1
InChIKeyZHEVHMGOEMGZIZ-HHHXNRCGSA-N
XLogP5.30
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid?
The IUPAC name of 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid (CID 122193796) is 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid is Cc1ccc2c3c(n(CCC(=O)O)c2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3.
What is the InChIKey of 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid?
The InChIKey is ZHEVHMGOEMGZIZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3/c1-15-4-5-18-19-13-27(3,8-6-22(19)33(23(18)10-15)9-7-24(35)36)31-26(37)25-20(28)11-17(12-21(25)29)34-14-30-16(2)32-34/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,31,37)(H,35,36)/t27-/m1/s1.
What are the key properties of 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid?
3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid has a molecular weight of 540.45 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3,7-dimethyl-2,4-dihydro-1H-carbazol-9-yl]propanoic acid is sourced from PubChem (CID 122193796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).