(4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide

C17H28N4O4 — CID 137338138

IUPAC(4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C17H28N4O4/c1-12(22)19-13(4-5-14(18)23)15(24)20-8-3-9-21(11-10-20)16(25)17(2)6-7-17/h13H,3-11H2,1-2H3,(H2,18,23)(H,19,22)/t13-/m0/s1
InChIKeyBXUNGFIZTPMQJV-ZDUSSCGKSA-N
MW352.44 g/mol
LogP-0.38
Rot. Bonds6

About (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide

(4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide (PubChem CID 137338138) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide
PubChem CID137338138
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C17H28N4O4/c1-12(22)19-13(4-5-14(18)23)15(24)20-8-3-9-21(11-10-20)16(25)17(2)6-7-17/h13H,3-11H2,1-2H3,(H2,18,23)(H,19,22)/t13-/m0/s1
InChIKeyBXUNGFIZTPMQJV-ZDUSSCGKSA-N
XLogP-0.38
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769489
1-(2-acetamido-3-sulfanylpropanoyl)-3-methylpyrrolidine-3-carboxamide
CID 114082531
N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107770006
(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
CID 146046591
1-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-morpholin-4-ylpentan-1-one
CID 137344927
propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112681
CID 102601830
CID 102601830
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
5-amino-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62931188

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide?
The IUPAC name of (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide (CID 137338138) is (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide.
What is the SMILES notation for (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide?
The canonical SMILES for (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCCN(C(=O)C2(C)CC2)CC1.
What is the InChIKey of (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide?
The InChIKey is BXUNGFIZTPMQJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-12(22)19-13(4-5-14(18)23)15(24)20-8-3-9-21(11-10-20)16(25)17(2)6-7-17/h13H,3-11H2,1-2H3,(H2,18,23)(H,19,22)/t13-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide?
(4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide has a molecular weight of 352.44 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-1-yl]-5-oxopentanamide is sourced from PubChem (CID 137338138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).