(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide

C26H30FN3O5 — CID 10184528

IUPAC(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C1[C@H](F)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C26H30FN3O5/c1-3-13-28-25(34)22-19(27)12-14-30(22)26(35)23(32)20(15-17-8-5-4-6-9-17)29-24(33)18-10-7-11-21(31)16(18)2/h3-11,19-20,22-23,31-32H,1,12-15H2,2H3,(H,28,34)(H,29,33)/t19-,20+,22?,23+/m1/s1
InChIKeyYXZOYCPUIHIEGC-CLFIICFLSA-N
MW483.54 g/mol
LogP1.64
Rot. Bonds9

About (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide

(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 10184528) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID10184528
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C1[C@H](F)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C26H30FN3O5/c1-3-13-28-25(34)22-19(27)12-14-30(22)26(35)23(32)20(15-17-8-5-4-6-9-17)29-24(33)18-10-7-11-21(31)16(18)2/h3-11,19-20,22-23,31-32H,1,12-15H2,2H3,(H,28,34)(H,29,33)/t19-,20+,22?,23+/m1/s1
InChIKeyYXZOYCPUIHIEGC-CLFIICFLSA-N
XLogP1.64
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The IUPAC name of (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide (CID 10184528) is (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide.
What is the SMILES notation for (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The canonical SMILES for (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide is C=CCNC(=O)C1[C@H](F)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.
What is the InChIKey of (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The InChIKey is YXZOYCPUIHIEGC-CLFIICFLSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-3-13-28-25(34)22-19(27)12-14-30(22)26(35)23(32)20(15-17-8-5-4-6-9-17)29-24(33)18-10-7-11-21(31)16(18)2/h3-11,19-20,22-23,31-32H,1,12-15H2,2H3,(H,28,34)(H,29,33)/t19-,20+,22?,23+/m1/s1.
What are the key properties of (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10184528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).