2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid

C32H33F3N4O8 — CID 137365928

IUPAC2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H33F3N4O8/c1-18(2)26(28(42)32(33,34)35)38-31(45)27(20-9-13-21(46-3)14-10-20)39-30(44)24(37-29(43)23-6-4-5-15-36-23)16-19-7-11-22(12-8-19)47-17-25(40)41/h4-15,18,24,26-27H,16-17H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t24-,26-,27-/m0/s1
InChIKeyVZIZKCKEEWABNX-URORMMCBSA-N
MW658.63 g/mol
LogP3.02
Rot. Bonds15

About 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid

2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid (PubChem CID 137365928) has the molecular formula C32H33F3N4O8 and a molecular weight of 658.63 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid
PubChem CID137365928
Molecular FormulaC32H33F3N4O8
Molecular Weight658.63 g/mol
Exact Mass658.23
IUPAC Name2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H33F3N4O8/c1-18(2)26(28(42)32(33,34)35)38-31(45)27(20-9-13-21(46-3)14-10-20)39-30(44)24(37-29(43)23-6-4-5-15-36-23)16-19-7-11-22(12-8-19)47-17-25(40)41/h4-15,18,24,26-27H,16-17H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t24-,26-,27-/m0/s1
InChIKeyVZIZKCKEEWABNX-URORMMCBSA-N
XLogP3.02
TPSA173.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.63
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid (CID 137365928) is 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid?
The InChIKey is VZIZKCKEEWABNX-URORMMCBSA-N. The full InChI is InChI=1S/C32H33F3N4O8/c1-18(2)26(28(42)32(33,34)35)38-31(45)27(20-9-13-21(46-3)14-10-20)39-30(44)24(37-29(43)23-6-4-5-15-36-23)16-19-7-11-22(12-8-19)47-17-25(40)41/h4-15,18,24,26-27H,16-17H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t24-,26-,27-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid?
2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid has a molecular weight of 658.63 g/mol, XLogP of 3.02, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxo-2-(pyridine-2-carbonylamino)propyl]phenoxy]acetic acid is sourced from PubChem (CID 137365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).