(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

C17H30N4O3 — CID 56714545

IUPAC(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCN1CCCCCC1=O
InChIInChI=1S/C17H30N4O3/c1-12(2)19-17(24)14-10-13(18)11-21(14)16(23)7-9-20-8-5-3-4-6-15(20)22/h12-14H,3-11,18H2,1-2H3,(H,19,24)/t13-,14-/m0/s1
InChIKeyXDCHRASTAVOZDX-KBPBESRZSA-N
MW338.45 g/mol
LogP0.23
Rot. Bonds5

About (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56714545) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56714545
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCN1CCCCCC1=O
InChIInChI=1S/C17H30N4O3/c1-12(2)19-17(24)14-10-13(18)11-21(14)16(23)7-9-20-8-5-3-4-6-15(20)22/h12-14H,3-11,18H2,1-2H3,(H,19,24)/t13-,14-/m0/s1
InChIKeyXDCHRASTAVOZDX-KBPBESRZSA-N
XLogP0.23
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one
CID 56752959
1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
CID 95211859
(2S)-N-(cyclobutylmethyl)-2-[3-(2-oxopiperidin-1-yl)propanoylamino]propanamide
CID 139517145
methyl 4-hydroxy-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 115971295
3-amino-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119740521
3-amino-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119740525
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
(2S,4R)-4-amino-1-(6-oxo-1H-pyridine-2-carbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56704258
1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
CID 164692128
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
CID 139182076

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56714545) is (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCN1CCCCCC1=O.
What is the InChIKey of (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is XDCHRASTAVOZDX-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-12(2)19-17(24)14-10-13(18)11-21(14)16(23)7-9-20-8-5-3-4-6-15(20)22/h12-14H,3-11,18H2,1-2H3,(H,19,24)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56714545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).