(2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc

C29H53N9O3Zn2 — CID 162239218

IUPAC(2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc
SMILESC.C.CCC(=O)[C@H](Cc1ncc[nH]1)NC.CC[C@@H](Cc1ncc[nH]1)C(=O)NC.CC[C@@H](Cc1ncc[nH]1)C(=O)NC.[Zn].[Zn]
InChIInChI=1S/3C9H15N3O.2CH4.2Zn/c1-3-8(13)7(10-2)6-9-11-4-5-12-9;2*1-3-7(9(13)10-2)6-8-11-4-5-12-8;;;;/h4-5,7,10H,3,6H2,1-2H3,(H,11,12);2*4-5,7H,3,6H2,1-2H3,(H,10,13)(H,11,12);2*1H4;;/t3*7-;;;;/m000..../s1
InChIKeyZWMAMRKKZZQUQZ-GKCYKVBLSA-N
MW706.58 g/mol
LogP3.24
Rot. Bonds13

About (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc

(2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc (PubChem CID 162239218) has the molecular formula C29H53N9O3Zn2 and a molecular weight of 706.58 g/mol. Its IUPAC name is (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc.

Molecular Properties

Compound Name(2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc
PubChem CID162239218
Molecular FormulaC29H53N9O3Zn2
Molecular Weight706.58 g/mol
Exact Mass703.29
IUPAC Name(2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc
SMILESC.C.CCC(=O)[C@H](Cc1ncc[nH]1)NC.CC[C@@H](Cc1ncc[nH]1)C(=O)NC.CC[C@@H](Cc1ncc[nH]1)C(=O)NC.[Zn].[Zn]
InChIInChI=1S/3C9H15N3O.2CH4.2Zn/c1-3-8(13)7(10-2)6-9-11-4-5-12-9;2*1-3-7(9(13)10-2)6-8-11-4-5-12-8;;;;/h4-5,7,10H,3,6H2,1-2H3,(H,11,12);2*4-5,7H,3,6H2,1-2H3,(H,10,13)(H,11,12);2*1H4;;/t3*7-;;;;/m000..../s1
InChIKeyZWMAMRKKZZQUQZ-GKCYKVBLSA-N
XLogP3.24
TPSA173.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.58
LogP ≤ 53.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc?
The IUPAC name of (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc (CID 162239218) is (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc.
What is the SMILES notation for (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc?
The canonical SMILES for (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc is C.C.CCC(=O)[C@H](Cc1ncc[nH]1)NC.CC[C@@H](Cc1ncc[nH]1)C(=O)NC.CC[C@@H](Cc1ncc[nH]1)C(=O)NC.[Zn].[Zn].
What is the InChIKey of (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc?
The InChIKey is ZWMAMRKKZZQUQZ-GKCYKVBLSA-N. The full InChI is InChI=1S/3C9H15N3O.2CH4.2Zn/c1-3-8(13)7(10-2)6-9-11-4-5-12-9;2*1-3-7(9(13)10-2)6-8-11-4-5-12-8;;;;/h4-5,7,10H,3,6H2,1-2H3,(H,11,12);2*4-5,7H,3,6H2,1-2H3,(H,10,13)(H,11,12);2*1H4;;/t3*7-;;;;/m000..../s1.
What are the key properties of (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc?
(2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc has a molecular weight of 706.58 g/mol, XLogP of 3.24, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-imidazol-2-yl)-2-(methylamino)pentan-3-one;bis((2S)-2-(1H-imidazol-2-ylmethyl)-N-methylbutanamide);methane;zinc is sourced from PubChem (CID 162239218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).