5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid

C40H62N4O14 — CID 163066232

IUPAC5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid
SMILESC=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC2CCCC(O)(C(=O)C=CC=CC(=O)NC(CCC/N=C(\C)N)C(=O)O)O2)C(C)(C)C3OC)OC(C)C1C
InChIInChI=1S/C40H62N4O14/c1-22-20-40(53-8,57-24(3)23(22)2)33(47)35(48)44-36-32-31(54-21-55-36)34(52-7)38(5,6)29(56-32)19-26-13-11-17-39(51,58-26)28(45)15-9-10-16-30(46)43-27(37(49)50)14-12-18-42-25(4)41/h9-10,15-16,23-24,26-27,29,31-34,36,47,51H,1,11-14,17-21H2,2-8H3,(H2,41,42)(H,43,46)(H,44,48)(H,49,50)
InChIKeyFOVRJVCTFUYONO-UHFFFAOYSA-N
MW822.95 g/mol
LogP1.37
Rot. Bonds17

About 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid

5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid (PubChem CID 163066232) has the molecular formula C40H62N4O14 and a molecular weight of 822.95 g/mol. Its IUPAC name is 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid
PubChem CID163066232
Molecular FormulaC40H62N4O14
Molecular Weight822.95 g/mol
Exact Mass822.43
IUPAC Name5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid
SMILESC=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC2CCCC(O)(C(=O)C=CC=CC(=O)NC(CCC/N=C(\C)N)C(=O)O)O2)C(C)(C)C3OC)OC(C)C1C
InChIInChI=1S/C40H62N4O14/c1-22-20-40(53-8,57-24(3)23(22)2)33(47)35(48)44-36-32-31(54-21-55-36)34(52-7)38(5,6)29(56-32)19-26-13-11-17-39(51,58-26)28(45)15-9-10-16-30(46)43-27(37(49)50)14-12-18-42-25(4)41/h9-10,15-16,23-24,26-27,29,31-34,36,47,51H,1,11-14,17-21H2,2-8H3,(H2,41,42)(H,43,46)(H,44,48)(H,49,50)
InChIKeyFOVRJVCTFUYONO-UHFFFAOYSA-N
XLogP1.37
TPSA256.02 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(2S)-2-[[(2E,4E)-6-[(2S,6R)-6-[[(4S,4aS,6R,8aS)-8,8-difluoro-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-2-hydroxyoxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44593913
2-[[(2E,4E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-hydroxydeca-2,4-dienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 23427416
(2S)-2-[[(2E,4E,6S,7R,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-6,7,11-trihydroxydodeca-2,4-dienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 162893172
2-[[(2E,4E,7E,9S)-10-[(4S,4aS,6R,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-hydroxydeca-2,4,7-trienoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44594624
(2S)-N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(2S)-5-oxooxolan-2-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 23243255
9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid
CID 74380661
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-6-methyl-4-methylideneoxan-2-yl)acetamide
CID 78074212
(2S)-N-[(4S,4aS,6R,8aS)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-8,8-difluoro-7,7-dimethyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 44595621
sodium (E,9S)-10-[(4R,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-4,5,6-trimethyloxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydec-7-enoate
CID 23664205
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,9R,11R)-11-(1-ethylcyclopropyl)-9,11-dihydroxyundeca-2,4-dienoyl]amino]pentanoic acid;(2S)-3-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxy-N-[(1S)-1-(hydroxymethoxy)propyl]propanamide
CID 143918661
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methylsulfanyloxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020425
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020102

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid?
The IUPAC name of 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid (CID 163066232) is 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid?
The canonical SMILES for 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid is C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC2CCCC(O)(C(=O)C=CC=CC(=O)NC(CCC/N=C(\C)N)C(=O)O)O2)C(C)(C)C3OC)OC(C)C1C.
What is the InChIKey of 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid?
The InChIKey is FOVRJVCTFUYONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O14/c1-22-20-40(53-8,57-24(3)23(22)2)33(47)35(48)44-36-32-31(54-21-55-36)34(52-7)38(5,6)29(56-32)19-26-13-11-17-39(51,58-26)28(45)15-9-10-16-30(46)43-27(37(49)50)14-12-18-42-25(4)41/h9-10,15-16,23-24,26-27,29,31-34,36,47,51H,1,11-14,17-21H2,2-8H3,(H2,41,42)(H,43,46)(H,44,48)(H,49,50).
What are the key properties of 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid?
5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid has a molecular weight of 822.95 g/mol, XLogP of 1.37, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethylideneamino)-2-[[6-[2-hydroxy-6-[[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl]oxan-2-yl]-6-oxohexa-2,4-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 163066232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).