(3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C₄₄H₄₈N₆O₆ — CID 155385005

About (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155385005) has the molecular formula C₄₄H₄₈N₆O₆ and a molecular weight of 756.90 g/mol. Its IUPAC name is (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 155385005
• Molecular Formula: C₄₄H₄₈N₆O₆
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.36
• IUPAC Name: (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(NC(=O)c2cc(C3CC3)c(CN3CC[C@@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CC[C@@H](C(=O)O)C3)cn2)c1C
• InChI: InChI=1S/C44H48N6O6/c1-25-33(5-3-7-37(25)47-41(51)39-17-35(27-9-10-27)31(19-45-39)23-49-15-13-29(21-49)43(53)54)34-6-4-8-38(26(34)2)48-42(52)40-18-36(28-11-12-28)32(20-46-40)24-50-16-14-30(22-50)44(55)56/h3-8,17-20,27-30H,9-16,21-24H2,1-2H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t29-,30-/m1/s1
• InChIKey: LGJDDJWAFGOGBY-LOYHVIPDSA-N
• XLogP: 6.83
• TPSA: 165.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 155385005) is (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CN3CC[C@@H](C(=O)O)C3)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CN3CC[C@@H](C(=O)O)C3)cn2)c1C.

What is the InChIKey of (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LGJDDJWAFGOGBY-LOYHVIPDSA-N. The full InChI is InChI=1S/C44H48N6O6/c1-25-33(5-3-7-37(25)47-41(51)39-17-35(27-9-10-27)31(19-45-39)23-49-15-13-29(21-49)43(53)54)34-6-4-8-38(26(34)2)48-42(52)40-18-36(28-11-12-28)32(20-46-40)24-50-16-14-30(22-50)44(55)56/h3-8,17-20,27-30H,9-16,21-24H2,1-2H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t29-,30-/m1/s1.

What are the key properties of (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 756.90 g/mol, XLogP of 6.83, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[6-[[3-[3-[[5-[[(3R)-3-carboxypyrrolidin-1-yl]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155385005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155385005 — identifiers, structure, computed properties (public domain)

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