(3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid

C26H35N5O4 — CID 59899141

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc([C@@H](CCCN2C(=O)[C@@H](NCc3ccc4c(n3)NCCC4)C[C@H]2C)CC(=O)O)cn1
InChIInChI=1S/C26H35N5O4/c1-17-13-22(28-16-21-9-7-18-5-3-11-27-25(18)30-21)26(34)31(17)12-4-6-19(14-24(32)33)20-8-10-23(35-2)29-15-20/h7-10,15,17,19,22,28H,3-6,11-14,16H2,1-2H3,(H,27,30)(H,32,33)/t17-,19+,22+/m1/s1
InChIKeyRYKPCRJRFYPDEW-LZNRXBQRSA-N
MW481.60 g/mol
LogP2.96
Rot. Bonds11

About (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid (PubChem CID 59899141) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid
PubChem CID59899141
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid
SMILESCOc1ccc([C@@H](CCCN2C(=O)[C@@H](NCc3ccc4c(n3)NCCC4)C[C@H]2C)CC(=O)O)cn1
InChIInChI=1S/C26H35N5O4/c1-17-13-22(28-16-21-9-7-18-5-3-11-27-25(18)30-21)26(34)31(17)12-4-6-19(14-24(32)33)20-8-10-23(35-2)29-15-20/h7-10,15,17,19,22,28H,3-6,11-14,16H2,1-2H3,(H,27,30)(H,32,33)/t17-,19+,22+/m1/s1
InChIKeyRYKPCRJRFYPDEW-LZNRXBQRSA-N
XLogP2.96
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate
CID 22086421
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045
3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10072507
3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 56974346
(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
CID 160791859
3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid
CID 163457245
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500412
3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 134499916
3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl]pyrazol-3-yl]butanoic acid
CID 59981035
3-(6-methoxy-3-pyridinyl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 10253985
(3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 154643302
(3S)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid (CID 59899141) is (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid is COc1ccc([C@@H](CCCN2C(=O)[C@@H](NCc3ccc4c(n3)NCCC4)C[C@H]2C)CC(=O)O)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid?
The InChIKey is RYKPCRJRFYPDEW-LZNRXBQRSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-17-13-22(28-16-21-9-7-18-5-3-11-27-25(18)30-21)26(34)31(17)12-4-6-19(14-24(32)33)20-8-10-23(35-2)29-15-20/h7-10,15,17,19,22,28H,3-6,11-14,16H2,1-2H3,(H,27,30)(H,32,33)/t17-,19+,22+/m1/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid has a molecular weight of 481.60 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-6-[(3S,5R)-5-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 59899141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).