(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C29H35N7O3 — CID 139463492

IUPAC(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESN#Cc1cnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccccc2)C(=O)O)nc1
InChIInChI=1S/C29H35N7O3/c30-19-22-20-32-29(33-21-22)35-26(28(37)38)13-16-36(17-18-39-25-9-2-1-3-10-25)15-5-4-8-24-12-11-23-7-6-14-31-27(23)34-24/h1-3,9-12,20-21,26H,4-8,13-18H2,(H,31,34)(H,37,38)(H,32,33,35)/t26-/m0/s1
InChIKeyKGLKXFBEHNTXQA-SANMLTNESA-N
MW529.65 g/mol
LogP3.76
Rot. Bonds15

About (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463492) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463492
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESN#Cc1cnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccccc2)C(=O)O)nc1
InChIInChI=1S/C29H35N7O3/c30-19-22-20-32-29(33-21-22)35-26(28(37)38)13-16-36(17-18-39-25-9-2-1-3-10-25)15-5-4-8-24-12-11-23-7-6-14-31-27(23)34-24/h1-3,9-12,20-21,26H,4-8,13-18H2,(H,31,34)(H,37,38)(H,32,33,35)/t26-/m0/s1
InChIKeyKGLKXFBEHNTXQA-SANMLTNESA-N
XLogP3.76
TPSA136.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463492) is (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is N#Cc1cnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccccc2)C(=O)O)nc1.
What is the InChIKey of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is KGLKXFBEHNTXQA-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N7O3/c30-19-22-20-32-29(33-21-22)35-26(28(37)38)13-16-36(17-18-39-25-9-2-1-3-10-25)15-5-4-8-24-12-11-23-7-6-14-31-27(23)34-24/h1-3,9-12,20-21,26H,4-8,13-18H2,(H,31,34)(H,37,38)(H,32,33,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 529.65 g/mol, XLogP of 3.76, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyanopyrimidin-2-yl)amino]-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).