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

C36H40ClN5O3 — CID 57160770

About 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

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 (PubChem CID 57160770) has the molecular formula C36H40ClN5O3 and a molecular weight of 626.20 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57160770
• Molecular Formula: C36H40ClN5O3
• Molecular Weight: 626.20 g/mol
• Exact Mass: 625.28
• IUPAC Name: 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
• SMILES: NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(C2CCCCC2)cc1)c1cnc[nH]1
• InChI: InChI=1S/C36H40ClN5O3/c37-27-15-11-24(12-16-27)20-32(35(38)43)42-36(44)29-8-4-7-28-30(17-18-45-34(28)29)41-31(33-21-39-22-40-33)19-23-9-13-26(14-10-23)25-5-2-1-3-6-25/h4,7-16,21-22,25,30-32,41H,1-3,5-6,17-20H2,(H2,38,43)(H,39,40)(H,42,44)/t30?,31?,32-/m0/s1
• InChIKey: HRECTLUAYCKESJ-PDZHLSQESA-N
• XLogP: 6.33
• TPSA: 122.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.20
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NC(Cc1ccc(C2CCCCC2)cc1)c1cnc[nH]1.

What is the InChIKey of 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?

The InChIKey is HRECTLUAYCKESJ-PDZHLSQESA-N. The full InChI is InChI=1S/C36H40ClN5O3/c37-27-15-11-24(12-16-27)20-32(35(38)43)42-36(44)29-8-4-7-28-30(17-18-45-34(28)29)41-31(33-21-39-22-40-33)19-23-9-13-26(14-10-23)25-5-2-1-3-6-25/h4,7-16,21-22,25,30-32,41H,1-3,5-6,17-20H2,(H2,38,43)(H,39,40)(H,42,44)/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-cyclohexylphenyl)-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-cyclohexylphenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 626.20 g/mol, XLogP of 6.33, 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-cyclohexylphenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57160770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).