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

C29H39N5O3 — CID 146208810

IUPAC(2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCN1Cc1ccccc1
InChIInChI=1S/C29H39N5O3/c35-28(26-14-18-34(26)20-21-5-2-1-3-6-21)32-25(29(36)37)13-17-33-16-12-22(19-33)8-10-24-11-9-23-7-4-15-30-27(23)31-24/h1-3,5-6,9,11,22,25-26H,4,7-8,10,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,25+,26+/m1/s1
InChIKeySKERZHAMDADKPS-RZFJZAQRSA-N
MW505.66 g/mol
LogP2.93
Rot. Bonds11

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

(2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208810) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146208810
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name(2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCN1Cc1ccccc1
InChIInChI=1S/C29H39N5O3/c35-28(26-14-18-34(26)20-21-5-2-1-3-6-21)32-25(29(36)37)13-17-33-16-12-22(19-33)8-10-24-11-9-23-7-4-15-30-27(23)31-24/h1-3,5-6,9,11,22,25-26H,4,7-8,10,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,25+,26+/m1/s1
InChIKeySKERZHAMDADKPS-RZFJZAQRSA-N
XLogP2.93
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208810) is (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCN1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is SKERZHAMDADKPS-RZFJZAQRSA-N. The full InChI is InChI=1S/C29H39N5O3/c35-28(26-14-18-34(26)20-21-5-2-1-3-6-21)32-25(29(36)37)13-17-33-16-12-22(19-33)8-10-24-11-9-23-7-4-15-30-27(23)31-24/h1-3,5-6,9,11,22,25-26H,4,7-8,10,12-20H2,(H,30,31)(H,32,35)(H,36,37)/t22-,25+,26+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 505.66 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-benzylazetidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).