2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C31H42N2O6 — CID 175481579

About 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175481579) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175481579
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(C(=O)N(CC1COc2ccccc2C1)C(Cc1ccccc1)C(=O)O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42N2O6/c1-21(2)16-25(32(6)30(37)39-31(3,4)5)28(34)33(26(29(35)36)18-22-12-8-7-9-13-22)19-23-17-24-14-10-11-15-27(24)38-20-23/h7-15,21,23,25-26H,16-20H2,1-6H3,(H,35,36)
• InChIKey: RJHMRBDALVKIDL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 175481579) is 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(C(=O)N(CC1COc2ccccc2C1)C(Cc1ccccc1)C(=O)O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RJHMRBDALVKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-21(2)16-25(32(6)30(37)39-31(3,4)5)28(34)33(26(29(35)36)18-22-12-8-7-9-13-22)19-23-17-24-14-10-11-15-27(24)38-20-23/h7-15,21,23,25-26H,16-20H2,1-6H3,(H,35,36).

What are the key properties of 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 538.69 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydro-2H-chromen-3-ylmethyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175481579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).