3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide

C21H36N4O4 — CID 166340011

IUPAC3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide
SMILESCC(C)C(CNC(=O)C1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C
InChIInChI=1S/C21H36N4O4/c1-13(2)15(24-18(27)16-8-9-17(26)25(16)14(3)4)12-23-20(29)21(5)10-6-7-11-22-19(21)28/h13-16H,6-12H2,1-5H3,(H,22,28)(H,23,29)(H,24,27)/t15?,16-,21?/m0/s1
InChIKeyJHSKELBZCPNCPE-TZQQIIETSA-N
MW408.54 g/mol
LogP0.95
Rot. Bonds7

About 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide

3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide (PubChem CID 166340011) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide
PubChem CID166340011
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide
SMILESCC(C)C(CNC(=O)C1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C
InChIInChI=1S/C21H36N4O4/c1-13(2)15(24-18(27)16-8-9-17(26)25(16)14(3)4)12-23-20(29)21(5)10-6-7-11-22-19(21)28/h13-16H,6-12H2,1-5H3,(H,22,28)(H,23,29)(H,24,27)/t15?,16-,21?/m0/s1
InChIKeyJHSKELBZCPNCPE-TZQQIIETSA-N
XLogP0.95
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,6S,9S,12S,18S)-6-(4-aminobutyl)-N-tert-butyl-3,12-dimethyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2-carboxamide
CID 127050640
cyclo[D-Gln(Me2)-Leu-D-Leu-Leu-Leu-D-Pro]
CID 168277377
cyclo[D-Asn(Me2)-Leu-D-Leu-Leu-Leu-D-Pro]
CID 168279255
1-[2-(azepan-1-yl)ethyl]-N-butan-2-yl-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 4550255
(2S,4S)-4-acetamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 57806982
(2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide
CID 58384575
H-Gln-D-Pro-Gln-Gly-Leu-Ala-Lys-NH2
CID 58480741
Me-Asn-Ala-DL-Pro-Leu-Gly-NH2
CID 58677142
2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide
CID 58731089
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbutanediamide
CID 58753190
N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-1-[2-(2-aminopropanoylamino)propanoyl]-4-ethylpyrrolidine-2-carboxamide
CID 59335249
(2S)-N-[(2S)-1-[(2S)-2-[(3-amino-2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59423220

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide?
The IUPAC name of 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide (CID 166340011) is 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide?
The canonical SMILES for 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide is CC(C)C(CNC(=O)C1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C.
What is the InChIKey of 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide?
The InChIKey is JHSKELBZCPNCPE-TZQQIIETSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-13(2)15(24-18(27)16-8-9-17(26)25(16)14(3)4)12-23-20(29)21(5)10-6-7-11-22-19(21)28/h13-16H,6-12H2,1-5H3,(H,22,28)(H,23,29)(H,24,27)/t15?,16-,21?/m0/s1.
What are the key properties of 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide?
3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-methyl-2-[[(2S)-5-oxo-1-propan-2-ylpyrrolidine-2-carbonyl]amino]butyl]-2-oxoazepane-3-carboxamide is sourced from PubChem (CID 166340011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).