(2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide

C18H28N4O3S — CID 169229073

IUPAC(2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide
SMILESC=N/C(C)=C(SC)/C(=C/C=C(/CNC(=O)[C@@H]1CCCN1C=O)OC)CN
InChIInChI=1S/C18H28N4O3S/c1-13(20-2)17(26-4)14(10-19)7-8-15(25-3)11-21-18(24)16-6-5-9-22(16)12-23/h7-8,12,16H,2,5-6,9-11,19H2,1,3-4H3,(H,21,24)/b14-7+,15-8-,17-13-/t16-/m0/s1
InChIKeyGBBKMQJNCTVWOQ-XRRPUXQZSA-N
MW380.51 g/mol
LogP1.43
Rot. Bonds10

About (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide

(2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide (PubChem CID 169229073) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide
PubChem CID169229073
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name(2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide
SMILESC=N/C(C)=C(SC)/C(=C/C=C(/CNC(=O)[C@@H]1CCCN1C=O)OC)CN
InChIInChI=1S/C18H28N4O3S/c1-13(20-2)17(26-4)14(10-19)7-8-15(25-3)11-21-18(24)16-6-5-9-22(16)12-23/h7-8,12,16H,2,5-6,9-11,19H2,1,3-4H3,(H,21,24)/b14-7+,15-8-,17-13-/t16-/m0/s1
InChIKeyGBBKMQJNCTVWOQ-XRRPUXQZSA-N
XLogP1.43
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide (CID 169229073) is (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide is C=N/C(C)=C(SC)/C(=C/C=C(/CNC(=O)[C@@H]1CCCN1C=O)OC)CN.
What is the InChIKey of (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide?
The InChIKey is GBBKMQJNCTVWOQ-XRRPUXQZSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-13(20-2)17(26-4)14(10-19)7-8-15(25-3)11-21-18(24)16-6-5-9-22(16)12-23/h7-8,12,16H,2,5-6,9-11,19H2,1,3-4H3,(H,21,24)/b14-7+,15-8-,17-13-/t16-/m0/s1.
What are the key properties of (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide?
(2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 1.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2Z,4E,6Z)-5-(aminomethyl)-2-methoxy-7-(methylideneamino)-6-methylsulfanylocta-2,4,6-trienyl]-1-formylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169229073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).