(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C40H44N6O7 — CID 155393510

About (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155393510) has the molecular formula C40H44N6O7 and a molecular weight of 720.83 g/mol. Its IUPAC name is (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 155393510
• Molecular Formula: C40H44N6O7
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.33
• IUPAC Name: (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CC[C@H](C(=O)O)C5)cn4)c3C)c2C)ncc1CN1CC[C@H](C=O)C1
• InChI: InChI=1S/C40H44N6O7/c1-24-30(7-5-9-32(24)43-38(48)34-15-36(52-3)28(17-41-34)21-45-13-11-26(19-45)23-47)31-8-6-10-33(25(31)2)44-39(49)35-16-37(53-4)29(18-42-35)22-46-14-12-27(20-46)40(50)51/h5-10,15-18,23,26-27H,11-14,19-22H2,1-4H3,(H,43,48)(H,44,49)(H,50,51)/t26-,27-/m0/s1
• InChIKey: OTKOETSQCLMLIO-SVBPBHIXSA-N
• XLogP: 5.21
• TPSA: 163.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 155393510) is (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CC[C@H](C(=O)O)C5)cn4)c3C)c2C)ncc1CN1CC[C@H](C=O)C1.

What is the InChIKey of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is OTKOETSQCLMLIO-SVBPBHIXSA-N. The full InChI is InChI=1S/C40H44N6O7/c1-24-30(7-5-9-32(24)43-38(48)34-15-36(52-3)28(17-41-34)21-45-13-11-26(19-45)23-47)31-8-6-10-33(25(31)2)44-39(49)35-16-37(53-4)29(18-42-35)22-46-14-12-27(20-46)40(50)51/h5-10,15-18,23,26-27H,11-14,19-22H2,1-4H3,(H,43,48)(H,44,49)(H,50,51)/t26-,27-/m0/s1.

What are the key properties of (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 720.83 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[6-[[3-[3-[[5-[[(3S)-3-formylpyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155393510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).