2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid

C32H32ClF3N4O8 — CID 137365759

IUPAC2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid
SMILESCOc1ccc([C@H](NC(=O)C(Cc2cccc(Cl)c2)NC(=O)c2ccc(=O)n(CC(=O)O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H32ClF3N4O8/c1-17(2)26(28(44)32(34,35)36)38-31(47)27(19-7-10-22(48-3)11-8-19)39-30(46)23(14-18-5-4-6-21(33)13-18)37-29(45)20-9-12-24(41)40(15-20)16-25(42)43/h4-13,15,17,23,26-27H,14,16H2,1-3H3,(H,37,45)(H,38,47)(H,39,46)(H,42,43)/t23?,26-,27-/m0/s1
InChIKeyWFCUUBHITGYYAV-ZROWWJAZSA-N
MW693.08 g/mol
LogP3.07
Rot. Bonds14

About 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid

2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 137365759) has the molecular formula C32H32ClF3N4O8 and a molecular weight of 693.08 g/mol. Its IUPAC name is 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid
PubChem CID137365759
Molecular FormulaC32H32ClF3N4O8
Molecular Weight693.08 g/mol
Exact Mass692.19
IUPAC Name2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid
SMILESCOc1ccc([C@H](NC(=O)C(Cc2cccc(Cl)c2)NC(=O)c2ccc(=O)n(CC(=O)O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H32ClF3N4O8/c1-17(2)26(28(44)32(34,35)36)38-31(47)27(19-7-10-22(48-3)11-8-19)39-30(46)23(14-18-5-4-6-21(33)13-18)37-29(45)20-9-12-24(41)40(15-20)16-25(42)43/h4-13,15,17,23,26-27H,14,16H2,1-3H3,(H,37,45)(H,38,47)(H,39,46)(H,42,43)/t23?,26-,27-/m0/s1
InChIKeyWFCUUBHITGYYAV-ZROWWJAZSA-N
XLogP3.07
TPSA172.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.08
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid (CID 137365759) is 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid is COc1ccc([C@H](NC(=O)C(Cc2cccc(Cl)c2)NC(=O)c2ccc(=O)n(CC(=O)O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is WFCUUBHITGYYAV-ZROWWJAZSA-N. The full InChI is InChI=1S/C32H32ClF3N4O8/c1-17(2)26(28(44)32(34,35)36)38-31(47)27(19-7-10-22(48-3)11-8-19)39-30(46)23(14-18-5-4-6-21(33)13-18)37-29(45)20-9-12-24(41)40(15-20)16-25(42)43/h4-13,15,17,23,26-27H,14,16H2,1-3H3,(H,37,45)(H,38,47)(H,39,46)(H,42,43)/t23?,26-,27-/m0/s1.
What are the key properties of 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid?
2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 693.08 g/mol, XLogP of 3.07, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 137365759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).