(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C31H29F6N5O7 — CID 87352460

IUPAC(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)C(F)(F)F)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)C(F)(F)F
InChIInChI=1S/C31H29F6N5O7/c32-30(33,34)23(43)28(47)41-13-1-3-20(41)25(45)39-18-9-5-16(6-10-18)22-15-38-27(49-22)17-7-11-19(12-8-17)40-26(46)21-4-2-14-42(21)29(48)24(44)31(35,36)37/h5-12,15,20-21,23-24,43-44H,1-4,13-14H2,(H,39,45)(H,40,46)/t20-,21-,23?,24?/m0/s1
InChIKeyWXGDEIWSVRTOAM-CQNRZJDLSA-N
MW697.59 g/mol
LogP3.71
Rot. Bonds8

About (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 87352460) has the molecular formula C31H29F6N5O7 and a molecular weight of 697.59 g/mol. Its IUPAC name is (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID87352460
Molecular FormulaC31H29F6N5O7
Molecular Weight697.59 g/mol
Exact Mass697.20
IUPAC Name(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)C(F)(F)F)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)C(F)(F)F
InChIInChI=1S/C31H29F6N5O7/c32-30(33,34)23(43)28(47)41-13-1-3-20(41)25(45)39-18-9-5-16(6-10-18)22-15-38-27(49-22)17-7-11-19(12-8-17)40-26(46)21-4-2-14-42(21)29(48)24(44)31(35,36)37/h5-12,15,20-21,23-24,43-44H,1-4,13-14H2,(H,39,45)(H,40,46)/t20-,21-,23?,24?/m0/s1
InChIKeyWXGDEIWSVRTOAM-CQNRZJDLSA-N
XLogP3.71
TPSA165.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.59
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 123562081
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[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
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CID 67314049
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(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304025

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 87352460) is (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(O)C(F)(F)F)cc3)o2)cc1)[C@@H]1CCCN1C(=O)C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WXGDEIWSVRTOAM-CQNRZJDLSA-N. The full InChI is InChI=1S/C31H29F6N5O7/c32-30(33,34)23(43)28(47)41-13-1-3-20(41)25(45)39-18-9-5-16(6-10-18)22-15-38-27(49-22)17-7-11-19(12-8-17)40-26(46)21-4-2-14-42(21)29(48)24(44)31(35,36)37/h5-12,15,20-21,23-24,43-44H,1-4,13-14H2,(H,39,45)(H,40,46)/t20-,21-,23?,24?/m0/s1.
What are the key properties of (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 697.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87352460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).