(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid

C25H28N4O5 — CID 170588636

IUPAC(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C)CCNCC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C25H28N4O5/c1-25(10-12-26-13-11-25)23(33)27-19(22(31)32)15-16-5-3-7-18-17(16)6-4-8-20(18)29-21(30)9-14-28(2)24(29)34/h3-9,14,19,26H,10-13,15H2,1-2H3,(H,27,33)(H,31,32)/t19-/m0/s1
InChIKeyVULSABVEKPIKOJ-IBGZPJMESA-N
MW464.52 g/mol
LogP1.19
Rot. Bonds6

About (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid

(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid (PubChem CID 170588636) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid
PubChem CID170588636
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C)CCNCC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C25H28N4O5/c1-25(10-12-26-13-11-25)23(33)27-19(22(31)32)15-16-5-3-7-18-17(16)6-4-8-20(18)29-21(30)9-14-28(2)24(29)34/h3-9,14,19,26H,10-13,15H2,1-2H3,(H,27,33)(H,31,32)/t19-/m0/s1
InChIKeyVULSABVEKPIKOJ-IBGZPJMESA-N
XLogP1.19
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid (CID 170588636) is (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)C4(C)CCNCC4)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid?
The InChIKey is VULSABVEKPIKOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O5/c1-25(10-12-26-13-11-25)23(33)27-19(22(31)32)15-16-5-3-7-18-17(16)6-4-8-20(18)29-21(30)9-14-28(2)24(29)34/h3-9,14,19,26H,10-13,15H2,1-2H3,(H,27,33)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid?
(2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid has a molecular weight of 464.52 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]-2-[(4-methylpiperidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 170588636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).