N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride

C18H36Cl2N4O3 — CID 172640178

IUPACN-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride
SMILESCC(C)CC(NC(=O)C(N)C(C)C)C(=O)NC(CCCCN)C(=O)CCl.Cl
InChIInChI=1S/C18H35ClN4O3.ClH/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20;/h11-14,16H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26);1H
InChIKeyMLRAOFPMGDWEGF-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.34
Rot. Bonds13

About N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride

N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride (PubChem CID 172640178) has the molecular formula C18H36Cl2N4O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound NameN-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride
PubChem CID172640178
Molecular FormulaC18H36Cl2N4O3
Molecular Weight427.42 g/mol
Exact Mass426.22
IUPAC NameN-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride
SMILESCC(C)CC(NC(=O)C(N)C(C)C)C(=O)NC(CCCCN)C(=O)CCl.Cl
InChIInChI=1S/C18H35ClN4O3.ClH/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20;/h11-14,16H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26);1H
InChIKeyMLRAOFPMGDWEGF-UHFFFAOYSA-N
XLogP1.34
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 54575440
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18749689
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide
CID 70557827
6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 21265368
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 101204315
2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18749500
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18236775
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18232414
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 11592456
(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 16739540
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10329066

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride?
The IUPAC name of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride (CID 172640178) is N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride?
The canonical SMILES for N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride is CC(C)CC(NC(=O)C(N)C(C)C)C(=O)NC(CCCCN)C(=O)CCl.Cl.
What is the InChIKey of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride?
The InChIKey is MLRAOFPMGDWEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClN4O3.ClH/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20;/h11-14,16H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26);1H.
What are the key properties of N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride?
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride has a molecular weight of 427.42 g/mol, XLogP of 1.34, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 172640178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).