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

C31H31Cl2N5O3S — CID 57181780

About 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

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 (PubChem CID 57181780) has the molecular formula C31H31Cl2N5O3S and a molecular weight of 624.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57181780
• Molecular Formula: C31H31Cl2N5O3S
• Molecular Weight: 624.59 g/mol
• Exact Mass: 623.15
• IUPAC Name: 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
• SMILES: CSc1ncc(CNC2CCOc3c(C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(N)=O)cccc32)n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C31H31Cl2N5O3S/c1-42-31-36-17-23(38(31)18-20-7-11-22(33)12-8-20)16-35-26-13-14-41-28-24(26)3-2-4-25(28)30(40)37-27(29(34)39)15-19-5-9-21(32)10-6-19/h2-12,17,26-27,35H,13-16,18H2,1H3,(H2,34,39)(H,37,40)/t26?,27-/m0/s1
• InChIKey: UVUMISFFDNBZPK-GEVKEYJPSA-N
• XLogP: 5.40
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CSc1ncc(CNC2CCOc3c(C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(N)=O)cccc32)n1Cc1ccc(Cl)cc1.

What is the InChIKey of 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?

The InChIKey is UVUMISFFDNBZPK-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H31Cl2N5O3S/c1-42-31-36-17-23(38(31)18-20-7-11-22(33)12-8-20)16-35-26-13-14-41-28-24(26)3-2-4-25(28)30(40)37-27(29(34)39)15-19-5-9-21(32)10-6-19/h2-12,17,26-27,35H,13-16,18H2,1H3,(H2,34,39)(H,37,40)/t26?,27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 624.59 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 57181780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).