(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C25H38N6O6 — CID 143352119

IUPAC(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](Cn1ccccc1=O)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C25H38N6O6/c1-15(2)16(14-30-11-7-6-10-19(30)33)28-24(37)29-20(25(3,4)5)23(36)31-12-8-9-17(31)22(35)27-13-18(32)21(26)34/h6-7,10-11,15-17,20H,8-9,12-14H2,1-5H3,(H2,26,34)(H,27,35)(H2,28,29,37)/t16-,17+,20-/m1/s1
InChIKeyOBUPZNXVNWSNMH-FUHIMQAGSA-N
MW518.62 g/mol
LogP-0.25
Rot. Bonds10

About (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143352119) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID143352119
Molecular FormulaC25H38N6O6
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](Cn1ccccc1=O)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C25H38N6O6/c1-15(2)16(14-30-11-7-6-10-19(30)33)28-24(37)29-20(25(3,4)5)23(36)31-12-8-9-17(31)22(35)27-13-18(32)21(26)34/h6-7,10-11,15-17,20H,8-9,12-14H2,1-5H3,(H2,26,34)(H,27,35)(H2,28,29,37)/t16-,17+,20-/m1/s1
InChIKeyOBUPZNXVNWSNMH-FUHIMQAGSA-N
XLogP-0.25
TPSA172.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143352119) is (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](Cn1ccccc1=O)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OBUPZNXVNWSNMH-FUHIMQAGSA-N. The full InChI is InChI=1S/C25H38N6O6/c1-15(2)16(14-30-11-7-6-10-19(30)33)28-24(37)29-20(25(3,4)5)23(36)31-12-8-9-17(31)22(35)27-13-18(32)21(26)34/h6-7,10-11,15-17,20H,8-9,12-14H2,1-5H3,(H2,26,34)(H,27,35)(H2,28,29,37)/t16-,17+,20-/m1/s1.
What are the key properties of (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 518.62 g/mol, XLogP of -0.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-amino-2,3-dioxopropyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143352119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).