3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid

C34H36N4O9S — CID 22026974

IUPAC3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid
SMILESCOc1cccc(C(=O)NS(=O)(=O)c2ccccc2C)c1C(C(=O)NCCC(=O)O)c1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C34H36N4O9S/c1-20-8-3-6-13-28(20)48(44,45)38-32(41)23-11-7-12-27(46-2)30(23)31(33(42)35-17-16-29(39)40)25-19-36-26-15-14-21(18-24(25)26)37-34(43)47-22-9-4-5-10-22/h3,6-8,11-15,18-19,22,31,36H,4-5,9-10,16-17H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,40)
InChIKeyFCPJFADGVXTNPY-UHFFFAOYSA-N
MW676.75 g/mol
LogP4.82
Rot. Bonds12

About 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid

3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid (PubChem CID 22026974) has the molecular formula C34H36N4O9S and a molecular weight of 676.75 g/mol. Its IUPAC name is 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid
PubChem CID22026974
Molecular FormulaC34H36N4O9S
Molecular Weight676.75 g/mol
Exact Mass676.22
IUPAC Name3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid
SMILESCOc1cccc(C(=O)NS(=O)(=O)c2ccccc2C)c1C(C(=O)NCCC(=O)O)c1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12
InChIInChI=1S/C34H36N4O9S/c1-20-8-3-6-13-28(20)48(44,45)38-32(41)23-11-7-12-27(46-2)30(23)31(33(42)35-17-16-29(39)40)25-19-36-26-15-14-21(18-24(25)26)37-34(43)47-22-9-4-5-10-22/h3,6-8,11-15,18-19,22,31,36H,4-5,9-10,16-17H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,40)
InChIKeyFCPJFADGVXTNPY-UHFFFAOYSA-N
XLogP4.82
TPSA192.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.75
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid (CID 22026974) is 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid is COc1cccc(C(=O)NS(=O)(=O)c2ccccc2C)c1C(C(=O)NCCC(=O)O)c1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12.
What is the InChIKey of 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid?
The InChIKey is FCPJFADGVXTNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O9S/c1-20-8-3-6-13-28(20)48(44,45)38-32(41)23-11-7-12-27(46-2)30(23)31(33(42)35-17-16-29(39)40)25-19-36-26-15-14-21(18-24(25)26)37-34(43)47-22-9-4-5-10-22/h3,6-8,11-15,18-19,22,31,36H,4-5,9-10,16-17H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,40).
What are the key properties of 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid?
3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid has a molecular weight of 676.75 g/mol, XLogP of 4.82, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(cyclopentyloxycarbonylamino)-1H-indol-3-yl]-2-[2-methoxy-6-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 22026974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).