(2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid

C23H32N2O5S — CID 87919002

IUPAC(2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(NC1(C(=O)N[C@H](CCc2ccccc2)C(=O)O)CCCC1)[C@@H](S)C1CCOCC1
InChIInChI=1S/C23H32N2O5S/c26-20(19(31)17-10-14-30-15-11-17)25-23(12-4-5-13-23)22(29)24-18(21(27)28)9-8-16-6-2-1-3-7-16/h1-3,6-7,17-19,31H,4-5,8-15H2,(H,24,29)(H,25,26)(H,27,28)/t18-,19+/m1/s1
InChIKeyFLYDBCIWUSQANW-MOPGFXCFSA-N
MW448.59 g/mol
LogP2.34
Rot. Bonds9

About (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid

(2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid (PubChem CID 87919002) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid
PubChem CID87919002
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(NC1(C(=O)N[C@H](CCc2ccccc2)C(=O)O)CCCC1)[C@@H](S)C1CCOCC1
InChIInChI=1S/C23H32N2O5S/c26-20(19(31)17-10-14-30-15-11-17)25-23(12-4-5-13-23)22(29)24-18(21(27)28)9-8-16-6-2-1-3-7-16/h1-3,6-7,17-19,31H,4-5,8-15H2,(H,24,29)(H,25,26)(H,27,28)/t18-,19+/m1/s1
InChIKeyFLYDBCIWUSQANW-MOPGFXCFSA-N
XLogP2.34
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid (CID 87919002) is (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid is O=C(NC1(C(=O)N[C@H](CCc2ccccc2)C(=O)O)CCCC1)[C@@H](S)C1CCOCC1.
What is the InChIKey of (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is FLYDBCIWUSQANW-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H32N2O5S/c26-20(19(31)17-10-14-30-15-11-17)25-23(12-4-5-13-23)22(29)24-18(21(27)28)9-8-16-6-2-1-3-7-16/h1-3,6-7,17-19,31H,4-5,8-15H2,(H,24,29)(H,25,26)(H,27,28)/t18-,19+/m1/s1.
What are the key properties of (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid?
(2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 448.59 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[[(2S)-2-(oxan-4-yl)-2-sulfanylacetyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 87919002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).