(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

C38H57F2N5O13 — CID 44593913

IUPAC(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
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H]2CCC[C@@](O)(C(=O)/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O2)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C38H57F2N5O13/c1-20-18-37(53-6,57-22(3)21(20)2)29(48)31(49)45-32-28-30(54-19-55-32)38(39,40)35(4,5)26(56-28)17-23-11-9-15-36(52,58-23)25(46)13-7-8-14-27(47)44-24(33(50)51)12-10-16-43-34(41)42/h7-8,13-14,21-24,26,28-30,32,48,52H,1,9-12,15-19H2,2-6H3,(H,44,47)(H,45,49)(H,50,51)(H4,41,42,43)/b13-7+,14-8+/t21-,22-,23-,24+,26-,28+,29-,30+,32+,36+,37-/m1/s1
InChIKeyQKXCOKYAVUZBMD-UZGYSDBXSA-N
MW829.89 g/mol
LogP0.89
Rot. Bonds16

About (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

(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 (PubChem CID 44593913) has the molecular formula C38H57F2N5O13 and a molecular weight of 829.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44593913
Molecular FormulaC38H57F2N5O13
Molecular Weight829.89 g/mol
Exact Mass829.39
IUPAC Name(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
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H]2CCC[C@@](O)(C(=O)/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O2)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C
InChIInChI=1S/C38H57F2N5O13/c1-20-18-37(53-6,57-22(3)21(20)2)29(48)31(49)45-32-28-30(54-19-55-32)38(39,40)35(4,5)26(56-28)17-23-11-9-15-36(52,58-23)25(46)13-7-8-14-27(47)44-24(33(50)51)12-10-16-43-34(41)42/h7-8,13-14,21-24,26,28-30,32,48,52H,1,9-12,15-19H2,2-6H3,(H,44,47)(H,45,49)(H,50,51)(H4,41,42,43)/b13-7+,14-8+/t21-,22-,23-,24+,26-,28+,29-,30+,32+,36+,37-/m1/s1
InChIKeyQKXCOKYAVUZBMD-UZGYSDBXSA-N
XLogP0.89
TPSA272.81 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.89
LogP ≤ 50.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 (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 with MolForge

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Related Compounds

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
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
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)-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)-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
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)-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
(2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid
CID 44594054
(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
(2R)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-N-[(2R)-oxan-2-yl]acetamide
CID 11809166
5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
CID 143692969
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H]2CCC[C@@](O)(C(=O)/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O2)C(C)(C)C3(F)F)O[C@H](C)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is QKXCOKYAVUZBMD-UZGYSDBXSA-N. The full InChI is InChI=1S/C38H57F2N5O13/c1-20-18-37(53-6,57-22(3)21(20)2)29(48)31(49)45-32-28-30(54-19-55-32)38(39,40)35(4,5)26(56-28)17-23-11-9-15-36(52,58-23)25(46)13-7-8-14-27(47)44-24(33(50)51)12-10-16-43-34(41)42/h7-8,13-14,21-24,26,28-30,32,48,52H,1,9-12,15-19H2,2-6H3,(H,44,47)(H,45,49)(H,50,51)(H4,41,42,43)/b13-7+,14-8+/t21-,22-,23-,24+,26-,28+,29-,30+,32+,36+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 829.89 g/mol, XLogP of 0.89, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44593913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).