(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid

C30H41N5O4 — CID 146209199

About (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid (PubChem CID 146209199) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 146209199
• Molecular Formula: C30H41N5O4
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
• SMILES: O=C(O)[C@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ccccc1
• InChI: InChI=1S/C30H41N5O4/c36-29(27-9-5-16-35(27)20-22-6-2-1-3-7-22)33-26(30(37)38)13-18-34-17-12-25(21-34)39-19-14-24-11-10-23-8-4-15-31-28(23)32-24/h1-3,6-7,10-11,25-27H,4-5,8-9,12-21H2,(H,31,32)(H,33,36)(H,37,38)/t25-,26+,27+/m1/s1
• InChIKey: CKFNXIXGACKDFS-PVHODMMVSA-N
• XLogP: 2.70
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid (CID 146209199) is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid is O=C(O)[C@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?

The InChIKey is CKFNXIXGACKDFS-PVHODMMVSA-N. The full InChI is InChI=1S/C30H41N5O4/c36-29(27-9-5-16-35(27)20-22-6-2-1-3-7-22)33-26(30(37)38)13-18-34-17-12-25(21-34)39-19-14-24-11-10-23-8-4-15-31-28(23)32-24/h1-3,6-7,10-11,25-27H,4-5,8-9,12-21H2,(H,31,32)(H,33,36)(H,37,38)/t25-,26+,27+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid?

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid has a molecular weight of 535.69 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146209199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).