2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid

C38H42N4O6 — CID 175464483

About 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid

2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid (PubChem CID 175464483) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid
• PubChem CID: 175464483
• Molecular Formula: C38H42N4O6
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.31
• IUPAC Name: 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid
• SMILES: Cc1c(COc2ccc3c(c2)OCCC3N(C)CC(=O)O)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C
• InChI: InChI=1S/C38H42N4O6/c1-24-27(23-48-29-11-12-32-35(41(3)22-37(44)45)15-17-47-36(32)18-29)6-4-7-30(24)31-8-5-9-33(25(31)2)40-38(46)34-13-10-26(19-39-34)20-42-16-14-28(43)21-42/h4-13,18-19,28,35,43H,14-17,20-23H2,1-3H3,(H,40,46)(H,44,45)/t28-,35?/m1/s1
• InChIKey: LAFQPWCICOYASN-SEZSJYDQSA-N
• XLogP: 5.60
• TPSA: 124.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

The IUPAC name of 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid (CID 175464483) is 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

The canonical SMILES for 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid is Cc1c(COc2ccc3c(c2)OCCC3N(C)CC(=O)O)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C.

What is the InChIKey of 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

The InChIKey is LAFQPWCICOYASN-SEZSJYDQSA-N. The full InChI is InChI=1S/C38H42N4O6/c1-24-27(23-48-29-11-12-32-35(41(3)22-37(44)45)15-17-47-36(32)18-29)6-4-7-30(24)31-8-5-9-33(25(31)2)40-38(46)34-13-10-26(19-39-34)20-42-16-14-28(43)21-42/h4-13,18-19,28,35,43H,14-17,20-23H2,1-3H3,(H,40,46)(H,44,45)/t28-,35?/m1/s1.

What are the key properties of 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid has a molecular weight of 650.78 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 175464483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).