2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane

C27H50N4O4 — CID 176962818

IUPAC2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
SMILESCC.CC.CC(=O)NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCOC(C)C)C(=O)O
InChIInChI=1S/C23H38N4O4.2C2H6/c1-17(2)31-16-15-27(14-11-21(23(29)30)25-18(3)28)13-5-4-8-20-10-9-19-7-6-12-24-22(19)26-20;2*1-2/h9-10,17,21H,4-8,11-16H2,1-3H3,(H,24,26)(H,25,28)(H,29,30);2*1-2H3
InChIKeyOAKXDAJOFFMLES-UHFFFAOYSA-N
MW494.72 g/mol
LogP4.52
Rot. Bonds14

About 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane

2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane (PubChem CID 176962818) has the molecular formula C27H50N4O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane.

Molecular Properties

Compound Name2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
PubChem CID176962818
Molecular FormulaC27H50N4O4
Molecular Weight494.72 g/mol
Exact Mass494.38
IUPAC Name2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
SMILESCC.CC.CC(=O)NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCOC(C)C)C(=O)O
InChIInChI=1S/C23H38N4O4.2C2H6/c1-17(2)31-16-15-27(14-11-21(23(29)30)25-18(3)28)13-5-4-8-20-10-9-19-7-6-12-24-22(19)26-20;2*1-2/h9-10,17,21H,4-8,11-16H2,1-3H3,(H,24,26)(H,25,28)(H,29,30);2*1-2H3
InChIKeyOAKXDAJOFFMLES-UHFFFAOYSA-N
XLogP4.52
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane
CID 176962391
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid
CID 139463522
4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463314
4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463603
2-(isoquinolin-1-ylamino)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463803
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463549
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
CID 139463993
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463789
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;hydrochloride
CID 175474830
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylquinazolin-4-yl)amino]butanoic acid
CID 139463412
(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
CID 139467620

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
The IUPAC name of 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane (CID 176962818) is 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane.
What is the SMILES notation for 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
The canonical SMILES for 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane is CC.CC.CC(=O)NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCOC(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
The InChIKey is OAKXDAJOFFMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4.2C2H6/c1-17(2)31-16-15-27(14-11-21(23(29)30)25-18(3)28)13-5-4-8-20-10-9-19-7-6-12-24-22(19)26-20;2*1-2/h9-10,17,21H,4-8,11-16H2,1-3H3,(H,24,26)(H,25,28)(H,29,30);2*1-2H3.
What are the key properties of 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane?
2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane has a molecular weight of 494.72 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane is sourced from PubChem (CID 176962818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).