(3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide

C17H33N5O5 — CID 167175326

IUPAC(3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide
SMILESCCC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN(C)C)NO
InChIInChI=1S/C17H33N5O5/c1-5-14(23)13(10-15(18)24)20-16(25)11(2)19-17(26)12(21-27)8-6-7-9-22(3)4/h11-13,21,27H,5-10H2,1-4H3,(H2,18,24)(H,19,26)(H,20,25)/t11-,12-,13-/m0/s1
InChIKeyDNWWVCFEGZIIMI-AVGNSLFASA-N
MW387.48 g/mol
LogP-1.09
Rot. Bonds14

About (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide

(3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide (PubChem CID 167175326) has the molecular formula C17H33N5O5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide
PubChem CID167175326
Molecular FormulaC17H33N5O5
Molecular Weight387.48 g/mol
Exact Mass387.25
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide
SMILESCCC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN(C)C)NO
InChIInChI=1S/C17H33N5O5/c1-5-14(23)13(10-15(18)24)20-16(25)11(2)19-17(26)12(21-27)8-6-7-9-22(3)4/h11-13,21,27H,5-10H2,1-4H3,(H2,18,24)(H,19,26)(H,20,25)/t11-,12-,13-/m0/s1
InChIKeyDNWWVCFEGZIIMI-AVGNSLFASA-N
XLogP-1.09
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen
CID 178037291
4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 18232804
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 175735928
4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18749492
N-methyl-2-[2-[2-(methylamino)propanoylamino]propanoylamino]butanediamide
CID 142463784
6-amino-2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 18246558
6-amino-2-[[3-carboxy-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoyl]amino]hexanoic acid
CID 22652151
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
2-[[4-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18232623
ethenyl 2-[[2-[2-(2-acetyloxypropanoylamino)propanoylamino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoate
CID 163385146
2-[[6-amino-2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18485756

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide (CID 167175326) is (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide is CCC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN(C)C)NO.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide?
The InChIKey is DNWWVCFEGZIIMI-AVGNSLFASA-N. The full InChI is InChI=1S/C17H33N5O5/c1-5-14(23)13(10-15(18)24)20-16(25)11(2)19-17(26)12(21-27)8-6-7-9-22(3)4/h11-13,21,27H,5-10H2,1-4H3,(H2,18,24)(H,19,26)(H,20,25)/t11-,12-,13-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide?
(3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide has a molecular weight of 387.48 g/mol, XLogP of -1.09, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-6-(dimethylamino)-2-(hydroxyamino)hexanoyl]amino]propanoyl]amino]-4-oxohexanamide is sourced from PubChem (CID 167175326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).