(2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C40H58N8O14 — CID 102293875

IUPAC(2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESNC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@@H](C(=O)NCCCCN=C(N)N)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc1)O2
InChIInChI=1S/C40H58N8O14/c41-39(42)47-15-3-1-13-45-27(51)12-6-20-5-11-24-23(17-20)28(36(57)46-14-2-4-16-48-40(43)44)34(59-24)21-7-9-22(10-8-21)58-37-33(56)31(54)35(26(19-50)61-37)62-38-32(55)30(53)29(52)25(18-49)60-38/h5-12,17,25-26,28-35,37-38,49-50,52-56H,1-4,13-16,18-19H2,(H,45,51)(H,46,57)(H4,41,42,47)(H4,43,44,48)/b12-6+/t25-,26-,28-,29-,30+,31-,32-,33-,34-,35-,37-,38-/m1/s1
InChIKeyDBDSBIPMNMCSEU-OHOPCQFXSA-N
MW874.95 g/mol
LogP-3.74
Rot. Bonds20

About (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 102293875) has the molecular formula C40H58N8O14 and a molecular weight of 874.95 g/mol. Its IUPAC name is (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID102293875
Molecular FormulaC40H58N8O14
Molecular Weight874.95 g/mol
Exact Mass874.41
IUPAC Name(2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESNC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@@H](C(=O)NCCCCN=C(N)N)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc1)O2
InChIInChI=1S/C40H58N8O14/c41-39(42)47-15-3-1-13-45-27(51)12-6-20-5-11-24-23(17-20)28(36(57)46-14-2-4-16-48-40(43)44)34(59-24)21-7-9-22(10-8-21)58-37-33(56)31(54)35(26(19-50)61-37)62-38-32(55)30(53)29(52)25(18-49)60-38/h5-12,17,25-26,28-35,37-38,49-50,52-56H,1-4,13-16,18-19H2,(H,45,51)(H,46,57)(H4,41,42,47)(H4,43,44,48)/b12-6+/t25-,26-,28-,29-,30+,31-,32-,33-,34-,35-,37-,38-/m1/s1
InChIKeyDBDSBIPMNMCSEU-OHOPCQFXSA-N
XLogP-3.74
TPSA374.76 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.95
LogP ≤ 5-3.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

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'}

Analyze (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

but-2-ene;N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide;methane
CID 158362513
(2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 91565318
methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24864116
(E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 142846717
(4S,5R,6R)-2-[(3R,5R)-6-(4-aminophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126968675
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
2-[3-[2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75148873
(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one
CID 155767460
(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 135563788
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163031939
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 102293875) is (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide is NC(N)=NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@@H](C(=O)NCCCCN=C(N)N)[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc1)O2.
What is the InChIKey of (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is DBDSBIPMNMCSEU-OHOPCQFXSA-N. The full InChI is InChI=1S/C40H58N8O14/c41-39(42)47-15-3-1-13-45-27(51)12-6-20-5-11-24-23(17-20)28(36(57)46-14-2-4-16-48-40(43)44)34(59-24)21-7-9-22(10-8-21)58-37-33(56)31(54)35(26(19-50)61-37)62-38-32(55)30(53)29(52)25(18-49)60-38/h5-12,17,25-26,28-35,37-38,49-50,52-56H,1-4,13-16,18-19H2,(H,45,51)(H,46,57)(H4,41,42,47)(H4,43,44,48)/b12-6+/t25-,26-,28-,29-,30+,31-,32-,33-,34-,35-,37-,38-/m1/s1.
What are the key properties of (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 874.95 g/mol, XLogP of -3.74, 20 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 102293875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).