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

C37H36ClN5O3 — CID 57191076

IUPACN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(Cc2ccccc2)cc1)c1ncc[nH]1
InChIInChI=1S/C37H36ClN5O3/c38-28-15-13-27(14-16-28)22-32(35(39)44)43-37(45)30-8-4-7-29-31(17-20-46-34(29)30)42-33(36-40-18-19-41-36)23-26-11-9-25(10-12-26)21-24-5-2-1-3-6-24/h1-16,18-19,31-33,42H,17,20-23H2,(H2,39,44)(H,40,41)(H,43,45)/t31?,32-,33?/m0/s1
InChIKeyLVWFJGJAHSNFHT-OMYKBPHGSA-N
MW634.18 g/mol
LogP5.88
Rot. Bonds12

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57191076) has the molecular formula C37H36ClN5O3 and a molecular weight of 634.18 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-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-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57191076
Molecular FormulaC37H36ClN5O3
Molecular Weight634.18 g/mol
Exact Mass633.25
IUPAC NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(Cc2ccccc2)cc1)c1ncc[nH]1
InChIInChI=1S/C37H36ClN5O3/c38-28-15-13-27(14-16-28)22-32(35(39)44)43-37(45)30-8-4-7-29-31(17-20-46-34(29)30)42-33(36-40-18-19-41-36)23-26-11-9-25(10-12-26)21-24-5-2-1-3-6-24/h1-16,18-19,31-33,42H,17,20-23H2,(H2,39,44)(H,40,41)(H,43,45)/t31?,32-,33?/m0/s1
InChIKeyLVWFJGJAHSNFHT-OMYKBPHGSA-N
XLogP5.88
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-cyclohexylphenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57160770
4-[[2-(4-acetamidophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57138965
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-phenylpropan-2-yl]-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57040035
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]-2-methylsulfanylimidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57181780
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70283777
tert-butyl N-[8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 70280104
tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 57000347
(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57295528
N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284949
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70287828
N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284664

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-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-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57191076) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-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-benzylphenyl)-1-(1H-imidazol-2-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-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(Cc2ccccc2)cc1)c1ncc[nH]1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is LVWFJGJAHSNFHT-OMYKBPHGSA-N. The full InChI is InChI=1S/C37H36ClN5O3/c38-28-15-13-27(14-16-28)22-32(35(39)44)43-37(45)30-8-4-7-29-31(17-20-46-34(29)30)42-33(36-40-18-19-41-36)23-26-11-9-25(10-12-26)21-24-5-2-1-3-6-24/h1-16,18-19,31-33,42H,17,20-23H2,(H2,39,44)(H,40,41)(H,43,45)/t31?,32-,33?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 634.18 g/mol, XLogP of 5.88, 12 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-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57191076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).