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

C38H37ClFN5O3 — CID 57131135

IUPACN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCCN(C(Cc1ccc(-c2ccc(F)cc2)cc1)c1cnc[nH]1)C1CCOc2c(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)cccc21
InChIInChI=1S/C38H37ClFN5O3/c1-2-45(35(33-22-42-23-43-33)21-25-6-10-26(11-7-25)27-12-16-29(40)17-13-27)34-18-19-48-36-30(34)4-3-5-31(36)38(47)44-32(37(41)46)20-24-8-14-28(39)15-9-24/h3-17,22-23,32,34-35H,2,18-21H2,1H3,(H2,41,46)(H,42,43)(H,44,47)/t32-,34?,35?/m0/s1
InChIKeyZCZDCWCLGGRXCV-BQNPNJPQSA-N
MW666.20 g/mol
LogP6.83
Rot. Bonds12

About N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-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-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57131135) has the molecular formula C38H37ClFN5O3 and a molecular weight of 666.20 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-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-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57131135
Molecular FormulaC38H37ClFN5O3
Molecular Weight666.20 g/mol
Exact Mass665.26
IUPAC NameN-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCCN(C(Cc1ccc(-c2ccc(F)cc2)cc1)c1cnc[nH]1)C1CCOc2c(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)cccc21
InChIInChI=1S/C38H37ClFN5O3/c1-2-45(35(33-22-42-23-43-33)21-25-6-10-26(11-7-25)27-12-16-29(40)17-13-27)34-18-19-48-36-30(34)4-3-5-31(36)38(47)44-32(37(41)46)20-24-8-14-28(39)15-9-24/h3-17,22-23,32,34-35H,2,18-21H2,1H3,(H2,41,46)(H,42,43)(H,44,47)/t32-,34?,35?/m0/s1
InChIKeyZCZDCWCLGGRXCV-BQNPNJPQSA-N
XLogP6.83
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.20
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)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-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-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-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57131135) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-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-[ethyl-[2-[4-(4-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-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is CCN(C(Cc1ccc(-c2ccc(F)cc2)cc1)c1cnc[nH]1)C1CCOc2c(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(N)=O)cccc21.
What is the InChIKey of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is ZCZDCWCLGGRXCV-BQNPNJPQSA-N. The full InChI is InChI=1S/C38H37ClFN5O3/c1-2-45(35(33-22-42-23-43-33)21-25-6-10-26(11-7-25)27-12-16-29(40)17-13-27)34-18-19-48-36-30(34)4-3-5-31(36)38(47)44-32(37(41)46)20-24-8-14-28(39)15-9-24/h3-17,22-23,32,34-35H,2,18-21H2,1H3,(H2,41,46)(H,42,43)(H,44,47)/t32-,34?,35?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[ethyl-[2-[4-(4-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-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 666.20 g/mol, XLogP of 6.83, 12 rotatable bonds, 3 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-[ethyl-[2-[4-(4-fluorophenyl)phenyl]-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57131135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).