(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid

C29H38N4O3 — CID 160653467

IUPAC(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C29H38N4O3/c1-36-21-20-33(18-7-6-9-23-14-13-22-8-2-4-11-25(22)31-23)19-16-28(29(34)35)32-27-15-17-30-26-12-5-3-10-24(26)27/h3,5,10,12-15,17,28H,2,4,6-9,11,16,18-21H2,1H3,(H,30,32)(H,34,35)/t28-/m0/s1
InChIKeyAENQLNUCILZIPI-NDEPHWFRSA-N
MW490.65 g/mol
LogP4.74
Rot. Bonds14

About (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid (PubChem CID 160653467) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid
PubChem CID160653467
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)O
InChIInChI=1S/C29H38N4O3/c1-36-21-20-33(18-7-6-9-23-14-13-22-8-2-4-11-25(22)31-23)19-16-28(29(34)35)32-27-15-17-30-26-12-5-3-10-24(26)27/h3,5,10,12-15,17,28H,2,4,6-9,11,16,18-21H2,1H3,(H,30,32)(H,34,35)/t28-/m0/s1
InChIKeyAENQLNUCILZIPI-NDEPHWFRSA-N
XLogP4.74
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid with MolForge

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Related Compounds

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
CID 158607056
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-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate
CID 162049164
2-(isoquinolin-1-ylamino)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463803
methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate
CID 153342672
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;phosphoric acid
CID 175474815
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
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
CID 139464087
5-methoxy-2-(quinolin-4-ylamino)pentanoic acid
CID 81078422
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139464493
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid
CID 169428843
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid (CID 160653467) is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid is COCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid?
The InChIKey is AENQLNUCILZIPI-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-36-21-20-33(18-7-6-9-23-14-13-22-8-2-4-11-25(22)31-23)19-16-28(29(34)35)32-27-15-17-30-26-12-5-3-10-24(26)27/h3,5,10,12-15,17,28H,2,4,6-9,11,16,18-21H2,1H3,(H,30,32)(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid?
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid has a molecular weight of 490.65 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid is sourced from PubChem (CID 160653467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).