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

C29H39N5O4 — CID 146192662

IUPAC(2S)-2-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H39N5O4/c35-28(23-5-9-25(10-6-23)34-16-18-38-19-17-34)32-26(29(36)37)12-15-33-14-11-21(20-33)3-7-24-8-4-22-2-1-13-30-27(22)31-24/h4-6,8-10,21,26H,1-3,7,11-20H2,(H,30,31)(H,32,35)(H,36,37)/t21-,26+/m1/s1
InChIKeyUIBCMZAHNLEEEE-RLWLMLJZSA-N
MW521.66 g/mol
LogP2.80
Rot. Bonds10

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

(2S)-2-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146192662) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S)-2-[(4-morpholin-4-ylbenzoyl)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-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146192662
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(2S)-2-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H39N5O4/c35-28(23-5-9-25(10-6-23)34-16-18-38-19-17-34)32-26(29(36)37)12-15-33-14-11-21(20-33)3-7-24-8-4-22-2-1-13-30-27(22)31-24/h4-6,8-10,21,26H,1-3,7,11-20H2,(H,30,31)(H,32,35)(H,36,37)/t21-,26+/m1/s1
InChIKeyUIBCMZAHNLEEEE-RLWLMLJZSA-N
XLogP2.80
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-morpholin-4-ylbenzoyl)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-[(4-morpholin-4-ylbenzoyl)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-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146192662) is (2S)-2-[(4-morpholin-4-ylbenzoyl)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-[(4-morpholin-4-ylbenzoyl)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-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S)-2-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is UIBCMZAHNLEEEE-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H39N5O4/c35-28(23-5-9-25(10-6-23)34-16-18-38-19-17-34)32-26(29(36)37)12-15-33-14-11-21(20-33)3-7-24-8-4-22-2-1-13-30-27(22)31-24/h4-6,8-10,21,26H,1-3,7,11-20H2,(H,30,31)(H,32,35)(H,36,37)/t21-,26+/m1/s1.
What are the key properties of (2S)-2-[(4-morpholin-4-ylbenzoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[(4-morpholin-4-ylbenzoyl)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 521.66 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-morpholin-4-ylbenzoyl)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 146192662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).