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

C31H32ClN5O4 — CID 70287828

About 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

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 (PubChem CID 70287828) has the molecular formula C31H32ClN5O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70287828
• Molecular Formula: C31H32ClN5O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.21
• IUPAC Name: 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
• SMILES: COc1cccc(Cn2cncc2CNC2CCOc3c(C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(N)=O)cccc32)c1
• InChI: InChI=1S/C31H32ClN5O4/c1-40-24-5-2-4-21(14-24)18-37-19-34-16-23(37)17-35-27-12-13-41-29-25(27)6-3-7-26(29)31(39)36-28(30(33)38)15-20-8-10-22(32)11-9-20/h2-11,14,16,19,27-28,35H,12-13,15,17-18H2,1H3,(H2,33,38)(H,36,39)/t27?,28-/m0/s1
• InChIKey: YFBMWOKVASJUMV-CPRJBALCSA-N
• XLogP: 4.03
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	4.03
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-[(3-methoxyphenyl)methyl]imidazol-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-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 70287828) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cccc(Cn2cncc2CNC2CCOc3c(C(=O)N[C@@H](Cc4ccc(Cl)cc4)C(N)=O)cccc32)c1.

What is the InChIKey of 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?

The InChIKey is YFBMWOKVASJUMV-CPRJBALCSA-N. The full InChI is InChI=1S/C31H32ClN5O4/c1-40-24-5-2-4-21(14-24)18-37-19-34-16-23(37)17-35-27-12-13-41-29-25(27)6-3-7-26(29)31(39)36-28(30(33)38)15-20-8-10-22(32)11-9-20/h2-11,14,16,19,27-28,35H,12-13,15,17-18H2,1H3,(H2,33,38)(H,36,39)/t27?,28-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 574.08 g/mol, XLogP of 4.03, 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-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 70287828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).