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

C36H33ClFN5O3 — CID 57172940

IUPACN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(-c2cccc(F)c2)cc1)c1cnc[nH]1
InChIInChI=1S/C36H33ClFN5O3/c37-26-13-9-23(10-14-26)18-32(35(39)44)43-36(45)29-6-2-5-28-30(15-16-46-34(28)29)42-31(33-20-40-21-41-33)17-22-7-11-24(12-8-22)25-3-1-4-27(38)19-25/h1-14,19-21,30-32,42H,15-18H2,(H2,39,44)(H,40,41)(H,43,45)/t30?,31?,32-/m0/s1
InChIKeyXJSIULFAFSLBLP-PDZHLSQESA-N
MW638.14 g/mol
LogP6.09
Rot. Bonds11

About N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-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-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57172940) has the molecular formula C36H33ClFN5O3 and a molecular weight of 638.14 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-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-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57172940
Molecular FormulaC36H33ClFN5O3
Molecular Weight638.14 g/mol
Exact Mass637.23
IUPAC NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(-c2cccc(F)c2)cc1)c1cnc[nH]1
InChIInChI=1S/C36H33ClFN5O3/c37-26-13-9-23(10-14-26)18-32(35(39)44)43-36(45)29-6-2-5-28-30(15-16-46-34(28)29)42-31(33-20-40-21-41-33)17-22-7-11-24(12-8-22)25-3-1-4-27(38)19-25/h1-14,19-21,30-32,42H,15-18H2,(H2,39,44)(H,40,41)(H,43,45)/t30?,31?,32-/m0/s1
InChIKeyXJSIULFAFSLBLP-PDZHLSQESA-N
XLogP6.09
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.14
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-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-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57172940) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-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-[[2-[4-(3-fluorophenyl)phenyl]-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-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(-c2cccc(F)c2)cc1)c1cnc[nH]1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is XJSIULFAFSLBLP-PDZHLSQESA-N. The full InChI is InChI=1S/C36H33ClFN5O3/c37-26-13-9-23(10-14-26)18-32(35(39)44)43-36(45)29-6-2-5-28-30(15-16-46-34(28)29)42-31(33-20-40-21-41-33)17-22-7-11-24(12-8-22)25-3-1-4-27(38)19-25/h1-14,19-21,30-32,42H,15-18H2,(H2,39,44)(H,40,41)(H,43,45)/t30?,31?,32-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-[4-(3-fluorophenyl)phenyl]-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-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 638.14 g/mol, XLogP of 6.09, 11 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-[[2-[4-(3-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57172940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).