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

C29H29ClN6O3 — CID 70283777

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 70283777) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 70283777
• Molecular Formula: C29H29ClN6O3
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccncc1
• InChI: InChI=1S/C29H29ClN6O3/c30-21-6-4-19(5-7-21)14-26(28(31)37)35-29(38)24-3-1-2-23-25(10-13-39-27(23)24)34-16-22-15-33-18-36(22)17-20-8-11-32-12-9-20/h1-9,11-12,15,18,25-26,34H,10,13-14,16-17H2,(H2,31,37)(H,35,38)/t25?,26-/m0/s1
• InChIKey: VWZJXUNJMUWMMA-AMVUTOCUSA-N
• XLogP: 3.42
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	3.42
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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 70283777) is N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccncc1.

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

The InChIKey is VWZJXUNJMUWMMA-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c30-21-6-4-19(5-7-21)14-26(28(31)37)35-29(38)24-3-1-2-23-25(10-13-39-27(23)24)34-16-22-15-33-18-36(22)17-20-8-11-32-12-9-20/h1-9,11-12,15,18,25-26,34H,10,13-14,16-17H2,(H2,31,37)(H,35,38)/t25?,26-/m0/s1.

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

N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 545.04 g/mol, XLogP of 3.42, 10 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-(pyridin-4-ylmethyl)imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 70283777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).