(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C25H39N3O4 — CID 146483482

IUPAC(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESC[C@@H]1CC(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C25H39N3O4/c1-17-15-20(16-18(2)32-17)24(29)28-22(25(30)31)11-7-5-3-4-6-10-21-13-12-19-9-8-14-26-23(19)27-21/h12-13,17-18,20,22H,3-11,14-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t17-,18+,20?,22-/m0/s1
InChIKeyAUNPOMOQVULYAL-LECXIGBMSA-N
MW445.60 g/mol
LogP4.10
Rot. Bonds11

About (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483482) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID146483482
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESC[C@@H]1CC(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)C[C@H](C)O1
InChIInChI=1S/C25H39N3O4/c1-17-15-20(16-18(2)32-17)24(29)28-22(25(30)31)11-7-5-3-4-6-10-21-13-12-19-9-8-14-26-23(19)27-21/h12-13,17-18,20,22H,3-11,14-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t17-,18+,20?,22-/m0/s1
InChIKeyAUNPOMOQVULYAL-LECXIGBMSA-N
XLogP4.10
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.10
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)-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
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(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
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483447
2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483645
2-[(1-benzylazetidine-2-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483629
2-[[1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483582
(2S)-2-[[(2S,3S)-1-(3-methoxypropanoyl)-3-methylpyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483547
methyl (2S)-2-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 151650152
2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483404
(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18346108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (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) is (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is C[C@@H]1CC(C(=O)N[C@@H](CCCCCCCc2ccc3c(n2)NCCC3)C(=O)O)C[C@H](C)O1.
What is the InChIKey of (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is AUNPOMOQVULYAL-LECXIGBMSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-17-15-20(16-18(2)32-17)24(29)28-22(25(30)31)11-7-5-3-4-6-10-21-13-12-19-9-8-14-26-23(19)27-21/h12-13,17-18,20,22H,3-11,14-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t17-,18+,20?,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 445.60 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).