N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

C26H35FN4O4 — CID 89217385

IUPACN-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESC=C(/C=C\C(F)=C/N)NC(=O)C1CCCN1C(=O)[C@H](CCCC)CN(C=O)OCc1ccccc1
InChIInChI=1S/C26H35FN4O4/c1-3-4-11-22(17-30(19-32)35-18-21-9-6-5-7-10-21)26(34)31-15-8-12-24(31)25(33)29-20(2)13-14-23(27)16-28/h5-7,9-10,13-14,16,19,22,24H,2-4,8,11-12,15,17-18,28H2,1H3,(H,29,33)/b14-13-,23-16+/t22-,24?/m1/s1
InChIKeyLMRQQLXAYWIBAN-ZGAOOUDHSA-N
MW486.59 g/mol
LogP3.33
Rot. Bonds14

About N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 89217385) has the molecular formula C26H35FN4O4 and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID89217385
Molecular FormulaC26H35FN4O4
Molecular Weight486.59 g/mol
Exact Mass486.26
IUPAC NameN-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESC=C(/C=C\C(F)=C/N)NC(=O)C1CCCN1C(=O)[C@H](CCCC)CN(C=O)OCc1ccccc1
InChIInChI=1S/C26H35FN4O4/c1-3-4-11-22(17-30(19-32)35-18-21-9-6-5-7-10-21)26(34)31-15-8-12-24(31)25(33)29-20(2)13-14-23(27)16-28/h5-7,9-10,13-14,16,19,22,24H,2-4,8,11-12,15,17-18,28H2,1H3,(H,29,33)/b14-13-,23-16+/t22-,24?/m1/s1
InChIKeyLMRQQLXAYWIBAN-ZGAOOUDHSA-N
XLogP3.33
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (CID 89217385) is N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is C=C(/C=C\C(F)=C/N)NC(=O)C1CCCN1C(=O)[C@H](CCCC)CN(C=O)OCc1ccccc1.
What is the InChIKey of N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LMRQQLXAYWIBAN-ZGAOOUDHSA-N. The full InChI is InChI=1S/C26H35FN4O4/c1-3-4-11-22(17-30(19-32)35-18-21-9-6-5-7-10-21)26(34)31-15-8-12-24(31)25(33)29-20(2)13-14-23(27)16-28/h5-7,9-10,13-14,16,19,22,24H,2-4,8,11-12,15,17-18,28H2,1H3,(H,29,33)/b14-13-,23-16+/t22-,24?/m1/s1.
What are the key properties of N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-6-amino-5-fluorohexa-1,3,5-trien-2-yl]-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89217385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).