1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide

C17H30N4O4 — CID 143354157

IUPAC1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide
SMILESCCCC(C)CC(NC(=O)C1C(C)CCN1C(=O)CN)C(=O)C(N)=O
InChIInChI=1S/C17H30N4O4/c1-4-5-10(2)8-12(15(23)16(19)24)20-17(25)14-11(3)6-7-21(14)13(22)9-18/h10-12,14H,4-9,18H2,1-3H3,(H2,19,24)(H,20,25)
InChIKeyKGTDLQYBZVKTPU-UHFFFAOYSA-N
MW354.45 g/mol
LogP-0.45
Rot. Bonds9

About 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide

1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide (PubChem CID 143354157) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide
PubChem CID143354157
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide
SMILESCCCC(C)CC(NC(=O)C1C(C)CCN1C(=O)CN)C(=O)C(N)=O
InChIInChI=1S/C17H30N4O4/c1-4-5-10(2)8-12(15(23)16(19)24)20-17(25)14-11(3)6-7-21(14)13(22)9-18/h10-12,14H,4-9,18H2,1-3H3,(H2,19,24)(H,20,25)
InChIKeyKGTDLQYBZVKTPU-UHFFFAOYSA-N
XLogP-0.45
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 143354227
(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane
CID 143363425
2-amino-1-(2,3-dimethylpyrrolidin-1-yl)ethanone
CID 130932525
(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide
CID 143354832
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid
CID 67061894
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143315155
(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143359672
3-methyl-1-(2-methylpentyl)piperidine-2-carboxylic acid
CID 107072437
1-(3-aminohexanoyl)-3-methylpiperidine-2-carboxylic acid
CID 107068723
(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 70310492
3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide (CID 143354157) is 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide is CCCC(C)CC(NC(=O)C1C(C)CCN1C(=O)CN)C(=O)C(N)=O.
What is the InChIKey of 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide?
The InChIKey is KGTDLQYBZVKTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-4-5-10(2)8-12(15(23)16(19)24)20-17(25)14-11(3)6-7-21(14)13(22)9-18/h10-12,14H,4-9,18H2,1-3H3,(H2,19,24)(H,20,25).
What are the key properties of 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide?
1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide has a molecular weight of 354.45 g/mol, XLogP of -0.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143354157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).