(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride

C35H53Cl4N5O4 — CID 158895196

IUPAC(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride
SMILESCCN(CC)CC.CC[C@H](NC(=O)[C@@H]1CC1c1ccccc1)C(N)=O.CC[C@H](NCl)C(N)=O.ClCCl.O=C(Cl)[C@@H]1CC1c1ccccc1
InChIInChI=1S/C14H18N2O2.C10H9ClO.C6H15N.C4H9ClN2O.CH2Cl2/c1-2-12(13(15)17)16-14(18)11-8-10(11)9-6-4-3-5-7-9;11-10(12)9-6-8(9)7-4-2-1-3-5-7;1-4-7(5-2)6-3;1-2-3(7-5)4(6)8;2-1-3/h3-7,10-12H,2,8H2,1H3,(H2,15,17)(H,16,18);1-5,8-9H,6H2;4-6H2,1-3H3;3,7H,2H2,1H3,(H2,6,8);1H2/t10?,11-,12+;8?,9-;;3-;/m11.0./s1
InChIKeyJETBCLVVEYSWSM-OTHPPRTESA-N
MW749.65 g/mol
LogP6.49
Rot. Bonds13

About (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride

(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride (PubChem CID 158895196) has the molecular formula C35H53Cl4N5O4 and a molecular weight of 749.65 g/mol. Its IUPAC name is (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Name(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride
PubChem CID158895196
Molecular FormulaC35H53Cl4N5O4
Molecular Weight749.65 g/mol
Exact Mass747.29
IUPAC Name(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride
SMILESCCN(CC)CC.CC[C@H](NC(=O)[C@@H]1CC1c1ccccc1)C(N)=O.CC[C@H](NCl)C(N)=O.ClCCl.O=C(Cl)[C@@H]1CC1c1ccccc1
InChIInChI=1S/C14H18N2O2.C10H9ClO.C6H15N.C4H9ClN2O.CH2Cl2/c1-2-12(13(15)17)16-14(18)11-8-10(11)9-6-4-3-5-7-9;11-10(12)9-6-8(9)7-4-2-1-3-5-7;1-4-7(5-2)6-3;1-2-3(7-5)4(6)8;2-1-3/h3-7,10-12H,2,8H2,1H3,(H2,15,17)(H,16,18);1-5,8-9H,6H2;4-6H2,1-3H3;3,7H,2H2,1H3,(H2,6,8);1H2/t10?,11-,12+;8?,9-;;3-;/m11.0./s1
InChIKeyJETBCLVVEYSWSM-OTHPPRTESA-N
XLogP6.49
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.65
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride?
The IUPAC name of (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride (CID 158895196) is (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride?
The canonical SMILES for (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride is CCN(CC)CC.CC[C@H](NC(=O)[C@@H]1CC1c1ccccc1)C(N)=O.CC[C@H](NCl)C(N)=O.ClCCl.O=C(Cl)[C@@H]1CC1c1ccccc1.
What is the InChIKey of (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride?
The InChIKey is JETBCLVVEYSWSM-OTHPPRTESA-N. The full InChI is InChI=1S/C14H18N2O2.C10H9ClO.C6H15N.C4H9ClN2O.CH2Cl2/c1-2-12(13(15)17)16-14(18)11-8-10(11)9-6-4-3-5-7-9;11-10(12)9-6-8(9)7-4-2-1-3-5-7;1-4-7(5-2)6-3;1-2-3(7-5)4(6)8;2-1-3/h3-7,10-12H,2,8H2,1H3,(H2,15,17)(H,16,18);1-5,8-9H,6H2;4-6H2,1-3H3;3,7H,2H2,1H3,(H2,6,8);1H2/t10?,11-,12+;8?,9-;;3-;/m11.0./s1.
What are the key properties of (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride?
(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride has a molecular weight of 749.65 g/mol, XLogP of 6.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide;(2S)-2-(chloroamino)butanamide;dichloromethane;N,N-diethylethanamine;(1R)-2-phenylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 158895196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).