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

C36H57N5O11 — CID 44594624

IUPAC2-[[(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
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3CC(C)(C)[C@@H](C[C@H](O)/C=C/C/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O)O[C@@H]32)O[C@H](C)[C@@H]1C
InChIInChI=1S/C36H57N5O11/c1-21-18-36(48-6,52-23(3)22(21)2)30(44)31(45)41-32-29-26(49-20-50-32)19-35(4,5)27(51-29)17-24(42)13-10-8-7-9-11-15-28(43)40-25(33(46)47)14-12-16-39-34(37)38/h7,9-11,13,15,22-27,29-30,32,42,44H,1,8,12,14,16-20H2,2-6H3,(H,40,43)(H,41,45)(H,46,47)(H4,37,38,39)/b9-7+,13-10+,15-11+/t22-,23-,24-,25?,26-,27-,29+,30-,32+,36-/m1/s1
InChIKeyVFIYELMBEIQKCB-XEBYSTTRSA-N
MW735.88 g/mol
LogP1.12
Rot. Bonds17

About 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

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 (PubChem CID 44594624) has the molecular formula C36H57N5O11 and a molecular weight of 735.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID44594624
Molecular FormulaC36H57N5O11
Molecular Weight735.88 g/mol
Exact Mass735.41
IUPAC Name2-[[(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
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3CC(C)(C)[C@@H](C[C@H](O)/C=C/C/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O)O[C@@H]32)O[C@H](C)[C@@H]1C
InChIInChI=1S/C36H57N5O11/c1-21-18-36(48-6,52-23(3)22(21)2)30(44)31(45)41-32-29-26(49-20-50-32)19-35(4,5)27(51-29)17-24(42)13-10-8-7-9-11-15-28(43)40-25(33(46)47)14-12-16-39-34(37)38/h7,9-11,13,15,22-27,29-30,32,42,44H,1,8,12,14,16-20H2,2-6H3,(H,40,43)(H,41,45)(H,46,47)(H4,37,38,39)/b9-7+,13-10+,15-11+/t22-,23-,24-,25?,26-,27-,29+,30-,32+,36-/m1/s1
InChIKeyVFIYELMBEIQKCB-XEBYSTTRSA-N
XLogP1.12
TPSA246.51 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 51.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
(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
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
(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
5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
CID 143692969
5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid
CID 89121992
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
CID 143918640
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid
CID 59293973
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3CC(C)(C)[C@@H](C[C@H](O)/C=C/C/C=C/C=C/C(=O)NC(CCCN=C(N)N)C(=O)O)O[C@@H]32)O[C@H](C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is VFIYELMBEIQKCB-XEBYSTTRSA-N. The full InChI is InChI=1S/C36H57N5O11/c1-21-18-36(48-6,52-23(3)22(21)2)30(44)31(45)41-32-29-26(49-20-50-32)19-35(4,5)27(51-29)17-24(42)13-10-8-7-9-11-15-28(43)40-25(33(46)47)14-12-16-39-34(37)38/h7,9-11,13,15,22-27,29-30,32,42,44H,1,8,12,14,16-20H2,2-6H3,(H,40,43)(H,41,45)(H,46,47)(H4,37,38,39)/b9-7+,13-10+,15-11+/t22-,23-,24-,25?,26-,27-,29+,30-,32+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 735.88 g/mol, XLogP of 1.12, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44594624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).