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

C30H29ClFN5O3 — CID 57085355

IUPACN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2N[C@@H](Cc1ccc(F)cc1)c1cnc[nH]1
InChIInChI=1S/C30H29ClFN5O3/c31-20-8-4-18(5-9-20)15-26(29(33)38)37-30(39)23-3-1-2-22-24(12-13-40-28(22)23)36-25(27-16-34-17-35-27)14-19-6-10-21(32)11-7-19/h1-11,16-17,24-26,36H,12-15H2,(H2,33,38)(H,34,35)(H,37,39)/t24?,25-,26-/m0/s1
InChIKeyCVWHYZROUSWHIK-WIXBZOCESA-N
MW562.05 g/mol
LogP4.43
Rot. Bonds10

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57085355) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57085355
Molecular FormulaC30H29ClFN5O3
Molecular Weight562.05 g/mol
Exact Mass561.19
IUPAC NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2N[C@@H](Cc1ccc(F)cc1)c1cnc[nH]1
InChIInChI=1S/C30H29ClFN5O3/c31-20-8-4-18(5-9-20)15-26(29(33)38)37-30(39)23-3-1-2-22-24(12-13-40-28(22)23)36-25(27-16-34-17-35-27)14-19-6-10-21(32)11-7-19/h1-11,16-17,24-26,36H,12-15H2,(H2,33,38)(H,34,35)(H,37,39)/t24?,25-,26-/m0/s1
InChIKeyCVWHYZROUSWHIK-WIXBZOCESA-N
XLogP4.43
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(3,4-dichlorophenyl)-1-[2-(1H-imidazol-5-yl)ethylamino]-1-oxopropan-2-yl]-9H-xanthene-9-carboxamide
CID 10324854
N-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]-2H-chromene-3-carboxamide
CID 134130941
2-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxamide
CID 44383452
2-ethoxy-N-[[4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methyl]benzamide
CID 42691454
6-Chloro-N-({4-[5-(4-fluorophenyl)-1H-imidazol-2-YL]phenyl}methyl)-2H-chromene-3-carboxamide
CID 46089773
2-ethoxy-N-[[3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]phenyl]methyl]benzamide
CID 132462743
N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-2-(2-methylpropoxy)benzamide
CID 24876370
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 56983487
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
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-1-(1H-imidazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57066250
N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-4-[[1-(1H-imidazol-5-yl)-2-(4-methylphenyl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57099908
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)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-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57085355) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)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-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)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-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2N[C@@H](Cc1ccc(F)cc1)c1cnc[nH]1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is CVWHYZROUSWHIK-WIXBZOCESA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c31-20-8-4-18(5-9-20)15-26(29(33)38)37-30(39)23-3-1-2-22-24(12-13-40-28(22)23)36-25(27-16-34-17-35-27)14-19-6-10-21(32)11-7-19/h1-11,16-17,24-26,36H,12-15H2,(H2,33,38)(H,34,35)(H,37,39)/t24?,25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 562.05 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[(1S)-2-(4-fluorophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57085355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).