2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid

C24H22N4O5 — CID 18613987

IUPAC2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
SMILESCC(C)Oc1c(NC(Cc2ccc(Nc3nccc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H22N4O5/c1-13(2)33-22-19(20(29)21(22)30)28-18(24(31)32)11-14-3-5-16(6-4-14)27-23-17-12-25-9-7-15(17)8-10-26-23/h3-10,12-13,18,28H,11H2,1-2H3,(H,26,27)(H,31,32)
InChIKeySQLBLMNYUPWMQT-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.86
Rot. Bonds9

About 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid

2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid (PubChem CID 18613987) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
PubChem CID18613987
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
SMILESCC(C)Oc1c(NC(Cc2ccc(Nc3nccc4ccncc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H22N4O5/c1-13(2)33-22-19(20(29)21(22)30)28-18(24(31)32)11-14-3-5-16(6-4-14)27-23-17-12-25-9-7-15(17)8-10-26-23/h3-10,12-13,18,28H,11H2,1-2H3,(H,26,27)(H,31,32)
InChIKeySQLBLMNYUPWMQT-UHFFFAOYSA-N
XLogP2.86
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
CID 18669181
2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
CID 18669338
(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
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942
methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
CID 69377961
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
(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)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
CID 59895926
methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate
CID 69377172
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid?
The IUPAC name of 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid (CID 18613987) is 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid is CC(C)Oc1c(NC(Cc2ccc(Nc3nccc4ccncc34)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid?
The InChIKey is SQLBLMNYUPWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-13(2)33-22-19(20(29)21(22)30)28-18(24(31)32)11-14-3-5-16(6-4-14)27-23-17-12-25-9-7-15(17)8-10-26-23/h3-10,12-13,18,28H,11H2,1-2H3,(H,26,27)(H,31,32).
What are the key properties of 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid?
2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid has a molecular weight of 446.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 18613987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).