(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid

C34H30N2O5S — CID 11613968

IUPAC(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccccc3-c3ccccc3)c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C34H30N2O5S/c1-2-3-21-41-28-17-19-29(20-18-28)42(39,40)35-32(34(37)38)22-27-24-36(33-16-10-9-15-31(27)33)23-26-13-7-8-14-30(26)25-11-5-4-6-12-25/h4-20,24,32,35H,21-23H2,1H3,(H,37,38)/t32-/m1/s1
InChIKeyVNFRGIVJIDRVIG-JGCGQSQUSA-N
MW578.69 g/mol
LogP5.73
Rot. Bonds11

About (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 11613968) has the molecular formula C34H30N2O5S and a molecular weight of 578.69 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID11613968
Molecular FormulaC34H30N2O5S
Molecular Weight578.69 g/mol
Exact Mass578.19
IUPAC Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccccc3-c3ccccc3)c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C34H30N2O5S/c1-2-3-21-41-28-17-19-29(20-18-28)42(39,40)35-32(34(37)38)22-27-24-36(33-16-10-9-15-31(27)33)23-26-13-7-8-14-30(26)25-11-5-4-6-12-25/h4-20,24,32,35H,21-23H2,1H3,(H,37,38)/t32-/m1/s1
InChIKeyVNFRGIVJIDRVIG-JGCGQSQUSA-N
XLogP5.73
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid (CID 11613968) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccccc3-c3ccccc3)c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is VNFRGIVJIDRVIG-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H30N2O5S/c1-2-3-21-41-28-17-19-29(20-18-28)42(39,40)35-32(34(37)38)22-27-24-36(33-16-10-9-15-31(27)33)23-26-13-7-8-14-30(26)25-11-5-4-6-12-25/h4-20,24,32,35H,21-23H2,1H3,(H,37,38)/t32-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 578.69 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(2-phenylphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 11613968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).