(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

C29H39N7O4 — CID 152991950

IUPAC(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESC=C(N)NCCCCNC(=O)[C@@H]1c2cc(/C=C/C(=O)NCCCCN=C(N)N)ccc2O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C29H39N7O4/c1-19(30)33-14-2-4-16-35-28(39)26-23-18-20(7-13-25(38)34-15-3-5-17-36-29(31)32)6-12-24(23)40-27(26)21-8-10-22(37)11-9-21/h6-13,18,26-27,33,37H,1-5,14-17,30H2,(H,34,38)(H,35,39)(H4,31,32,36)/b13-7+/t26-,27+/m1/s1
InChIKeyUWLKFZXSKLWXGB-KVZYTMNXSA-N
MW549.68 g/mol
LogP1.71
Rot. Bonds15

About (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 152991950) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID152991950
Molecular FormulaC29H39N7O4
Molecular Weight549.68 g/mol
Exact Mass549.31
IUPAC Name(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESC=C(N)NCCCCNC(=O)[C@@H]1c2cc(/C=C/C(=O)NCCCCN=C(N)N)ccc2O[C@H]1c1ccc(O)cc1
InChIInChI=1S/C29H39N7O4/c1-19(30)33-14-2-4-16-35-28(39)26-23-18-20(7-13-25(38)34-15-3-5-17-36-29(31)32)6-12-24(23)40-27(26)21-8-10-22(37)11-9-21/h6-13,18,26-27,33,37H,1-5,14-17,30H2,(H,34,38)(H,35,39)(H4,31,32,36)/b13-7+/t26-,27+/m1/s1
InChIKeyUWLKFZXSKLWXGB-KVZYTMNXSA-N
XLogP1.71
TPSA190.11 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 51.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 152991950) is (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide is C=C(N)NCCCCNC(=O)[C@@H]1c2cc(/C=C/C(=O)NCCCCN=C(N)N)ccc2O[C@H]1c1ccc(O)cc1.
What is the InChIKey of (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is UWLKFZXSKLWXGB-KVZYTMNXSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-19(30)33-14-2-4-16-35-28(39)26-23-18-20(7-13-25(38)34-15-3-5-17-36-29(31)32)6-12-24(23)40-27(26)21-8-10-22(37)11-9-21/h6-13,18,26-27,33,37H,1-5,14-17,30H2,(H,34,38)(H,35,39)(H4,31,32,36)/b13-7+/t26-,27+/m1/s1.
What are the key properties of (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 1.71, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 152991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).