(3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C27H36N4O4 — CID 146189900

About (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

(3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 146189900) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• PubChem CID: 146189900
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• SMILES: Cc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(N3CC[C@H](C4CC4)C3)c2)c(=O)c1
• InChI: InChI=1S/C27H36N4O4/c1-17(2)10-24(31-9-6-18(3)11-25(31)32)27(35)29-23(13-26(33)34)21-12-22(15-28-14-21)30-8-7-20(16-30)19-4-5-19/h6,9,11-12,14-15,17,19-20,23-24H,4-5,7-8,10,13,16H2,1-3H3,(H,29,35)(H,33,34)/t20-,23-,24-/m0/s1
• InChIKey: VXRZLXBDGMOPDY-OYDLWJJNSA-N
• XLogP: 3.71
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 146189900) is (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(N3CC[C@H](C4CC4)C3)c2)c(=O)c1.

What is the InChIKey of (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

The InChIKey is VXRZLXBDGMOPDY-OYDLWJJNSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-17(2)10-24(31-9-6-18(3)11-25(31)32)27(35)29-23(13-26(33)34)21-12-22(15-28-14-21)30-8-7-20(16-30)19-4-5-19/h6,9,11-12,14-15,17,19-20,23-24H,4-5,7-8,10,13,16H2,1-3H3,(H,29,35)(H,33,34)/t20-,23-,24-/m0/s1.

What are the key properties of (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

(3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 480.61 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[(3R)-3-cyclopropylpyrrolidin-1-yl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146189900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).