N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide

C30H29F3N2O3 — CID 155567513

IUPACN-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N2O3/c1-21(36)12-18-26(19-13-22-8-4-2-5-9-22)34-29(38)27(20-23-10-6-3-7-11-23)35-28(37)24-14-16-25(17-15-24)30(31,32)33/h2-12,14-18,26-27H,13,19-20H2,1H3,(H,34,38)(H,35,37)/b18-12+/t26-,27+/m1/s1
InChIKeyRNCDJZGBJBIWFN-MOKQZDJKSA-N
MW522.57 g/mol
LogP5.31
Rot. Bonds11

About N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide

N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 155567513) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID155567513
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC NameN-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N2O3/c1-21(36)12-18-26(19-13-22-8-4-2-5-9-22)34-29(38)27(20-23-10-6-3-7-11-23)35-28(37)24-14-16-25(17-15-24)30(31,32)33/h2-12,14-18,26-27H,13,19-20H2,1H3,(H,34,38)(H,35,37)/b18-12+/t26-,27+/m1/s1
InChIKeyRNCDJZGBJBIWFN-MOKQZDJKSA-N
XLogP5.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide (CID 155567513) is N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is RNCDJZGBJBIWFN-MOKQZDJKSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-21(36)12-18-26(19-13-22-8-4-2-5-9-22)34-29(38)27(20-23-10-6-3-7-11-23)35-28(37)24-14-16-25(17-15-24)30(31,32)33/h2-12,14-18,26-27H,13,19-20H2,1H3,(H,34,38)(H,35,37)/b18-12+/t26-,27+/m1/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 522.57 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155567513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).