(2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide

C17H25N5O3 — CID 165121012

IUPAC(2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide
SMILESCOC[C@H](NC(=O)/N=C/C(=C\N)Cc1cccc(C)n1)C(=O)N(C)C
InChIInChI=1S/C17H25N5O3/c1-12-6-5-7-14(20-12)8-13(9-18)10-19-17(24)21-15(11-25-4)16(23)22(2)3/h5-7,9-10,15H,8,11,18H2,1-4H3,(H,21,24)/b13-9-,19-10+/t15-/m0/s1
InChIKeyJGSKOCJDWJITAR-VUEXKZSWSA-N
MW347.42 g/mol
LogP0.66
Rot. Bonds7

About (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide

(2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide (PubChem CID 165121012) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide
PubChem CID165121012
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide
SMILESCOC[C@H](NC(=O)/N=C/C(=C\N)Cc1cccc(C)n1)C(=O)N(C)C
InChIInChI=1S/C17H25N5O3/c1-12-6-5-7-14(20-12)8-13(9-18)10-19-17(24)21-15(11-25-4)16(23)22(2)3/h5-7,9-10,15H,8,11,18H2,1-4H3,(H,21,24)/b13-9-,19-10+/t15-/m0/s1
InChIKeyJGSKOCJDWJITAR-VUEXKZSWSA-N
XLogP0.66
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide (CID 165121012) is (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide is COC[C@H](NC(=O)/N=C/C(=C\N)Cc1cccc(C)n1)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide?
The InChIKey is JGSKOCJDWJITAR-VUEXKZSWSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-12-6-5-7-14(20-12)8-13(9-18)10-19-17(24)21-15(11-25-4)16(23)22(2)3/h5-7,9-10,15H,8,11,18H2,1-4H3,(H,21,24)/b13-9-,19-10+/t15-/m0/s1.
What are the key properties of (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide?
(2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide has a molecular weight of 347.42 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-[(Z)-3-amino-2-[(6-methyl-2-pyridinyl)methyl]prop-2-enylidene]carbamoyl]amino]-3-methoxy-N,N-dimethylpropanamide is sourced from PubChem (CID 165121012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).