(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate

C28H26N2O5 — CID 90756424

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)On2c(O)ccc2O)c1
InChIInChI=1S/C28H26N2O5/c1-19-9-8-10-20(17-19)18-23(28(34)35-30-24(31)15-16-25(30)32)29-27(33)26(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-17,23,26,31-32H,18H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyNMQQNHAOHRRHFQ-QHCPKHFHSA-N
MW470.53 g/mol
LogP3.72
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate (PubChem CID 90756424) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate
PubChem CID90756424
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)On2c(O)ccc2O)c1
InChIInChI=1S/C28H26N2O5/c1-19-9-8-10-20(17-19)18-23(28(34)35-30-24(31)15-16-25(30)32)29-27(33)26(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-17,23,26,31-32H,18H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyNMQQNHAOHRRHFQ-QHCPKHFHSA-N
XLogP3.72
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate (CID 90756424) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate is Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)On2c(O)ccc2O)c1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate?
The InChIKey is NMQQNHAOHRRHFQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-19-9-8-10-20(17-19)18-23(28(34)35-30-24(31)15-16-25(30)32)29-27(33)26(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-17,23,26,31-32H,18H2,1H3,(H,29,33)/t23-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate has a molecular weight of 470.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 90756424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).