(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid

C25H26N4O3 — CID 87787144

IUPAC(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
SMILESCCC(c1ccc(Nc2nccc3cnccc23)cc1)[C@H](NC1=CC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C25H26N4O3/c1-4-18(22(24(31)32)29-20-13-21(30)25(20,2)3)15-5-7-17(8-6-15)28-23-19-10-11-26-14-16(19)9-12-27-23/h5-14,18,22,29H,4H2,1-3H3,(H,27,28)(H,31,32)/t18?,22-/m0/s1
InChIKeyDEFYFRRUNWPENJ-YSYXNDDBSA-N
MW430.51 g/mol
LogP4.40
Rot. Bonds8

About (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid

(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid (PubChem CID 87787144) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
PubChem CID87787144
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
SMILESCCC(c1ccc(Nc2nccc3cnccc23)cc1)[C@H](NC1=CC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C25H26N4O3/c1-4-18(22(24(31)32)29-20-13-21(30)25(20,2)3)15-5-7-17(8-6-15)28-23-19-10-11-26-14-16(19)9-12-27-23/h5-14,18,22,29H,4H2,1-3H3,(H,27,28)(H,31,32)/t18?,22-/m0/s1
InChIKeyDEFYFRRUNWPENJ-YSYXNDDBSA-N
XLogP4.40
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
CID 87787031
(2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid
CID 87787032
2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
CID 18613987
(2S)-2-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]butanoic acid
CID 87583107
(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)-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(3-oxo-4,4-dipropylcyclobuten-1-yl)amino]propanoic acid
CID 87461427
2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
CID 18669338
2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride
CID 69114854
methyl 2-[[(2-benzylphenyl)-methylcarbamoyl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoate
CID 69377172
4-(isoquinolin-5-ylamino)benzoic acid
CID 62232370
3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
CID 18669181
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
The IUPAC name of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid (CID 87787144) is (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid is CCC(c1ccc(Nc2nccc3cnccc23)cc1)[C@H](NC1=CC(=O)C1(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
The InChIKey is DEFYFRRUNWPENJ-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-18(22(24(31)32)29-20-13-21(30)25(20,2)3)15-5-7-17(8-6-15)28-23-19-10-11-26-14-16(19)9-12-27-23/h5-14,18,22,29H,4H2,1-3H3,(H,27,28)(H,31,32)/t18?,22-/m0/s1.
What are the key properties of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid has a molecular weight of 430.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid is sourced from PubChem (CID 87787144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).