(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate

C17H29Cl2IN4O4 — CID 163759901

IUPAC(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate
SMILESCC(C)C(N)C(=O)NC(C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)I)N1)C(C)C
InChIInChI=1S/C17H29Cl2IN4O4/c1-9(2)12(21)14(25)22-13(10(3)4)15(26)24-7-5-6-11(23-24)16(27)28-8-17(18,19)20/h9-13,23H,5-8,21H2,1-4H3,(H,22,25)
InChIKeyLXHUBHXGXIXOGJ-UHFFFAOYSA-N
MW551.25 g/mol
LogP1.72
Rot. Bonds8

About (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate

(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate (PubChem CID 163759901) has the molecular formula C17H29Cl2IN4O4 and a molecular weight of 551.25 g/mol. Its IUPAC name is (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate
PubChem CID163759901
Molecular FormulaC17H29Cl2IN4O4
Molecular Weight551.25 g/mol
Exact Mass550.06
IUPAC Name(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate
SMILESCC(C)C(N)C(=O)NC(C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)I)N1)C(C)C
InChIInChI=1S/C17H29Cl2IN4O4/c1-9(2)12(21)14(25)22-13(10(3)4)15(26)24-7-5-6-11(23-24)16(27)28-8-17(18,19)20/h9-13,23H,5-8,21H2,1-4H3,(H,22,25)
InChIKeyLXHUBHXGXIXOGJ-UHFFFAOYSA-N
XLogP1.72
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.25
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide
CID 123198028
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
CID 123225420

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate?
The IUPAC name of (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate (CID 163759901) is (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate.
What is the SMILES notation for (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate?
The canonical SMILES for (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate is CC(C)C(N)C(=O)NC(C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)I)N1)C(C)C.
What is the InChIKey of (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate?
The InChIKey is LXHUBHXGXIXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29Cl2IN4O4/c1-9(2)12(21)14(25)22-13(10(3)4)15(26)24-7-5-6-11(23-24)16(27)28-8-17(18,19)20/h9-13,23H,5-8,21H2,1-4H3,(H,22,25).
What are the key properties of (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate?
(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate has a molecular weight of 551.25 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 163759901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).