prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate

C18H23N5O4 — CID 11016405

IUPACprop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate
SMILESC=CCOC(=O)/C(=C/C(CNC(C)=O)N=C(N)N)NC(=O)c1ccccc1
InChIInChI=1S/C18H23N5O4/c1-3-9-27-17(26)15(23-16(25)13-7-5-4-6-8-13)10-14(22-18(19)20)11-21-12(2)24/h3-8,10,14H,1,9,11H2,2H3,(H,21,24)(H,23,25)(H4,19,20,22)/b15-10-
InChIKeyUNRYUXKTICNPFH-GDNBJRDFSA-N
MW373.41 g/mol
LogP-0.19
Rot. Bonds9

About prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate

prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate (PubChem CID 11016405) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate
PubChem CID11016405
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Nameprop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate
SMILESC=CCOC(=O)/C(=C/C(CNC(C)=O)N=C(N)N)NC(=O)c1ccccc1
InChIInChI=1S/C18H23N5O4/c1-3-9-27-17(26)15(23-16(25)13-7-5-4-6-8-13)10-14(22-18(19)20)11-21-12(2)24/h3-8,10,14H,1,9,11H2,2H3,(H,21,24)(H,23,25)(H4,19,20,22)/b15-10-
InChIKeyUNRYUXKTICNPFH-GDNBJRDFSA-N
XLogP-0.19
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate?
The IUPAC name of prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate (CID 11016405) is prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate is C=CCOC(=O)/C(=C/C(CNC(C)=O)N=C(N)N)NC(=O)c1ccccc1.
What is the InChIKey of prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate?
The InChIKey is UNRYUXKTICNPFH-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-3-9-27-17(26)15(23-16(25)13-7-5-4-6-8-13)10-14(22-18(19)20)11-21-12(2)24/h3-8,10,14H,1,9,11H2,2H3,(H,21,24)(H,23,25)(H4,19,20,22)/b15-10-.
What are the key properties of prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate?
prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate has a molecular weight of 373.41 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-5-acetamido-2-benzamido-4-(diaminomethylideneamino)pent-2-enoate is sourced from PubChem (CID 11016405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).