N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide

C32H32F3N5O5 — CID 57106176

IUPACN-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccc3c2OCCC3NC(Cc2ccc(OC(F)(F)F)cc2)c2cnc[nH]2)C(N)=O)cc1
InChIInChI=1S/C32H32F3N5O5/c1-43-21-9-5-20(6-10-21)16-27(30(36)41)40-31(42)24-4-2-3-23-25(13-14-44-29(23)24)39-26(28-17-37-18-38-28)15-19-7-11-22(12-8-19)45-32(33,34)35/h2-12,17-18,25-27,39H,13-16H2,1H3,(H2,36,41)(H,37,38)(H,40,42)/t25?,26?,27-/m0/s1
InChIKeyQWTPYSSOAWFMLD-RCSZBHJWSA-N
MW623.63 g/mol
LogP4.54
Rot. Bonds12

About N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide

N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57106176) has the molecular formula C32H32F3N5O5 and a molecular weight of 623.63 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57106176
Molecular FormulaC32H32F3N5O5
Molecular Weight623.63 g/mol
Exact Mass623.24
IUPAC NameN-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccc3c2OCCC3NC(Cc2ccc(OC(F)(F)F)cc2)c2cnc[nH]2)C(N)=O)cc1
InChIInChI=1S/C32H32F3N5O5/c1-43-21-9-5-20(6-10-21)16-27(30(36)41)40-31(42)24-4-2-3-23-25(13-14-44-29(23)24)39-26(28-17-37-18-38-28)15-19-7-11-22(12-8-19)45-32(33,34)35/h2-12,17-18,25-27,39H,13-16H2,1H3,(H2,36,41)(H,37,38)(H,40,42)/t25?,26?,27-/m0/s1
InChIKeyQWTPYSSOAWFMLD-RCSZBHJWSA-N
XLogP4.54
TPSA140.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.63
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57106176) is N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is COc1ccc(C[C@H](NC(=O)c2cccc3c2OCCC3NC(Cc2ccc(OC(F)(F)F)cc2)c2cnc[nH]2)C(N)=O)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is QWTPYSSOAWFMLD-RCSZBHJWSA-N. The full InChI is InChI=1S/C32H32F3N5O5/c1-43-21-9-5-20(6-10-21)16-27(30(36)41)40-31(42)24-4-2-3-23-25(13-14-44-29(23)24)39-26(28-17-37-18-38-28)15-19-7-11-22(12-8-19)45-32(33,34)35/h2-12,17-18,25-27,39H,13-16H2,1H3,(H2,36,41)(H,37,38)(H,40,42)/t25?,26?,27-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 623.63 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57106176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).