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

C31H29ClF3N5O3S — CID 57034734

IUPACN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(SC(F)(F)F)cc1)c1cnc[nH]1
InChIInChI=1S/C31H29ClF3N5O3S/c32-20-8-4-18(5-9-20)15-26(29(36)41)40-30(42)23-3-1-2-22-24(12-13-43-28(22)23)39-25(27-16-37-17-38-27)14-19-6-10-21(11-7-19)44-31(33,34)35/h1-11,16-17,24-26,39H,12-15H2,(H2,36,41)(H,37,38)(H,40,42)/t24?,25?,26-/m0/s1
InChIKeyXQSKWVQMHDFZBP-WNMGUVTHSA-N
MW644.12 g/mol
LogP5.90
Rot. Bonds11

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57034734) has the molecular formula C31H29ClF3N5O3S and a molecular weight of 644.12 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57034734
Molecular FormulaC31H29ClF3N5O3S
Molecular Weight644.12 g/mol
Exact Mass643.16
IUPAC NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(SC(F)(F)F)cc1)c1cnc[nH]1
InChIInChI=1S/C31H29ClF3N5O3S/c32-20-8-4-18(5-9-20)15-26(29(36)41)40-30(42)23-3-1-2-22-24(12-13-43-28(22)23)39-25(27-16-37-17-38-27)14-19-6-10-21(11-7-19)44-31(33,34)35/h1-11,16-17,24-26,39H,12-15H2,(H2,36,41)(H,37,38)(H,40,42)/t24?,25?,26-/m0/s1
InChIKeyXQSKWVQMHDFZBP-WNMGUVTHSA-N
XLogP5.90
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.12
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57034734) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(SC(F)(F)F)cc1)c1cnc[nH]1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is XQSKWVQMHDFZBP-WNMGUVTHSA-N. The full InChI is InChI=1S/C31H29ClF3N5O3S/c32-20-8-4-18(5-9-20)15-26(29(36)41)40-30(42)23-3-1-2-22-24(12-13-43-28(22)23)39-25(27-16-37-17-38-27)14-19-6-10-21(11-7-19)44-31(33,34)35/h1-11,16-17,24-26,39H,12-15H2,(H2,36,41)(H,37,38)(H,40,42)/t24?,25?,26-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 644.12 g/mol, XLogP of 5.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57034734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).