(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid

C27H28N4O5 — CID 10299942

IUPAC(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCCCN(CCC)c1c(N[C@@H](Cc2ccc(Oc3nccc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C27H28N4O5/c1-3-13-31(14-4-2)23-22(24(32)25(23)33)30-21(27(34)35)15-17-5-7-19(8-6-17)36-26-20-16-28-11-9-18(20)10-12-29-26/h5-12,16,21,30H,3-4,13-15H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyUQPSALOAFCBJAV-NRFANRHFSA-N
MW488.54 g/mol
LogP3.75
Rot. Bonds12

About (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid

(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (PubChem CID 10299942) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
PubChem CID10299942
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
SMILESCCCN(CCC)c1c(N[C@@H](Cc2ccc(Oc3nccc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C27H28N4O5/c1-3-13-31(14-4-2)23-22(24(32)25(23)33)30-21(27(34)35)15-17-5-7-19(8-6-17)36-26-20-16-28-11-9-18(20)10-12-29-26/h5-12,16,21,30H,3-4,13-15H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyUQPSALOAFCBJAV-NRFANRHFSA-N
XLogP3.75
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 10205680
(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 87461430
(2S)-2-(methylamino)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 69331358
(2S)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
CID 87461427
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-methyl-3-[4-(2,6-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 23562827
(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575802
ethyl (2S)-2-[[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 91445760
(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575800
ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
CID 90887341
methyl (2S)-2-amino-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoate
CID 69331356
(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid
CID 87461479
2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
CID 18613987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid (CID 10299942) is (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is CCCN(CCC)c1c(N[C@@H](Cc2ccc(Oc3nccc4ccncc34)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
The InChIKey is UQPSALOAFCBJAV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-3-13-31(14-4-2)23-22(24(32)25(23)33)30-21(27(34)35)15-17-5-7-19(8-6-17)36-26-20-16-28-11-9-18(20)10-12-29-26/h5-12,16,21,30H,3-4,13-15H2,1-2H3,(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid?
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid has a molecular weight of 488.54 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 10299942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).