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

C33H31ClN6O4 — CID 57183856

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

(4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57183856) has the molecular formula C33H31ClN6O4 and a molecular weight of 611.10 g/mol. Its IUPAC name is (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 57183856
• Molecular Formula: C33H31ClN6O4
• Molecular Weight: 611.10 g/mol
• Exact Mass: 610.21
• IUPAC Name: (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: CC(=O)N([C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1)[C@H]1CCOc2c(C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)cccc21
• InChI: InChI=1S/C33H31ClN6O4/c1-20(41)40(30(28-18-37-19-38-28)16-22-5-7-23(17-35)8-6-22)29-13-14-44-31-25(29)3-2-4-26(31)33(43)39-27(32(36)42)15-21-9-11-24(34)12-10-21/h2-12,18-19,27,29-30H,13-16H2,1H3,(H2,36,42)(H,37,38)(H,39,43)/t27?,29-,30-/m0/s1
• InChIKey: RJOMFEHJKGHJFJ-CZDRNHJDSA-N
• XLogP: 4.42
• TPSA: 154.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.10
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57183856) is (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide.

What is the SMILES notation for (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?

The canonical SMILES for (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide is CC(=O)N([C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1)[C@H]1CCOc2c(C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)cccc21.

What is the InChIKey of (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?

The InChIKey is RJOMFEHJKGHJFJ-CZDRNHJDSA-N. The full InChI is InChI=1S/C33H31ClN6O4/c1-20(41)40(30(28-18-37-19-38-28)16-22-5-7-23(17-35)8-6-22)29-13-14-44-31-25(29)3-2-4-26(31)33(43)39-27(32(36)42)15-21-9-11-24(34)12-10-21/h2-12,18-19,27,29-30H,13-16H2,1H3,(H2,36,42)(H,37,38)(H,39,43)/t27?,29-,30-/m0/s1.

What are the key properties of (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide?

(4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 611.10 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57183856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).