N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

C31H32ClN5O4 — CID 70284949

About N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 70284949) has the molecular formula C31H32ClN5O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 70284949
• Molecular Formula: C31H32ClN5O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: COc1ccc(C[C@H](NC(=O)c2cccc3c2OCCC3NCc2cncn2Cc2ccc(Cl)cc2)C(N)=O)cc1
• InChI: InChI=1S/C31H32ClN5O4/c1-40-24-11-7-20(8-12-24)15-28(30(33)38)36-31(39)26-4-2-3-25-27(13-14-41-29(25)26)35-17-23-16-34-19-37(23)18-21-5-9-22(32)10-6-21/h2-12,16,19,27-28,35H,13-15,17-18H2,1H3,(H2,33,38)(H,36,39)/t27?,28-/m0/s1
• InChIKey: NXGKEYREVKAJMN-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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 70284949) is N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.

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

The canonical SMILES for N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is COc1ccc(C[C@H](NC(=O)c2cccc3c2OCCC3NCc2cncn2Cc2ccc(Cl)cc2)C(N)=O)cc1.

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

The InChIKey is NXGKEYREVKAJMN-CPRJBALCSA-N. The full InChI is InChI=1S/C31H32ClN5O4/c1-40-24-11-7-20(8-12-24)15-28(30(33)38)36-31(39)26-4-2-3-25-27(13-14-41-29(25)26)35-17-23-16-34-19-37(23)18-21-5-9-22(32)10-6-21/h2-12,16,19,27-28,35H,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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?

N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)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-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 70284949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).