2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C23H35N3O4 — CID 146483645

IUPAC2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESC[C@@]1(C(=O)NC(CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CCOC1
InChIInChI=1S/C23H35N3O4/c1-23(13-15-30-16-23)22(29)26-19(21(27)28)10-6-4-2-3-5-9-18-12-11-17-8-7-14-24-20(17)25-18/h11-12,19H,2-10,13-16H2,1H3,(H,24,25)(H,26,29)(H,27,28)/t19?,23-/m1/s1
InChIKeyMVWFXIVDKLKMKT-LEQGEALCSA-N
MW417.55 g/mol
LogP3.32
Rot. Bonds11

About 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483645) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID146483645
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESC[C@@]1(C(=O)NC(CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CCOC1
InChIInChI=1S/C23H35N3O4/c1-23(13-15-30-16-23)22(29)26-19(21(27)28)10-6-4-2-3-5-9-18-12-11-17-8-7-14-24-20(17)25-18/h11-12,19H,2-10,13-16H2,1H3,(H,24,25)(H,26,29)(H,27,28)/t19?,23-/m1/s1
InChIKeyMVWFXIVDKLKMKT-LEQGEALCSA-N
XLogP3.32
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methyloxane-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462133
(2S)-2-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483454
(2S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-[(2,2,6,6-tetramethyloxane-4-carbonyl)amino]nonanoic acid
CID 146483428
(2S)-2-[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483705
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483447
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588
(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483482
2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483404
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid
CID 146462684
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 150325003

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483645) is 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is C[C@@]1(C(=O)NC(CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)CCOC1.
What is the InChIKey of 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is MVWFXIVDKLKMKT-LEQGEALCSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-23(13-15-30-16-23)22(29)26-19(21(27)28)10-6-4-2-3-5-9-18-12-11-17-8-7-14-24-20(17)25-18/h11-12,19H,2-10,13-16H2,1H3,(H,24,25)(H,26,29)(H,27,28)/t19?,23-/m1/s1.
What are the key properties of 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 417.55 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).