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

C29H39N5O4 — CID 146208825

IUPAC(2S)-2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1c1ccccc1
InChIInChI=1S/C29H39N5O4/c35-28(26-9-5-16-34(26)23-7-2-1-3-8-23)32-25(29(36)37)13-18-33-17-12-24(20-33)38-19-14-22-11-10-21-6-4-15-30-27(21)31-22/h1-3,7-8,10-11,24-26H,4-6,9,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t24-,25+,26+/m1/s1
InChIKeyUVLQZMSYBXZXAD-ZNZIZOMTSA-N
MW521.66 g/mol
LogP2.70
Rot. Bonds11

About (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-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 146208825) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
PubChem CID146208825
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(2S)-2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1c1ccccc1
InChIInChI=1S/C29H39N5O4/c35-28(26-9-5-16-34(26)23-7-2-1-3-8-23)32-25(29(36)37)13-18-33-17-12-24(20-33)38-19-14-22-11-10-21-6-4-15-30-27(21)31-22/h1-3,7-8,10-11,24-26H,4-6,9,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t24-,25+,26+/m1/s1
InChIKeyUVLQZMSYBXZXAD-ZNZIZOMTSA-N
XLogP2.70
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid (CID 146208825) is (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-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-phenylpyrrolidine-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]1CCCN1c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-phenylpyrrolidine-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 UVLQZMSYBXZXAD-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H39N5O4/c35-28(26-9-5-16-34(26)23-7-2-1-3-8-23)32-25(29(36)37)13-18-33-17-12-24(20-33)38-19-14-22-11-10-21-6-4-15-30-27(21)31-22/h1-3,7-8,10-11,24-26H,4-6,9,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t24-,25+,26+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-phenylpyrrolidine-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-phenylpyrrolidine-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 521.66 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-phenylpyrrolidine-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 146208825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).