(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C31H50N2O11 — CID 90208942

IUPAC(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OCCCN2C(=O)C=CC2=O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C31H50N2O11/c1-18-16-31(41-8,44-20(3)19(18)2)27(37)28(38)32-29(42-13-9-12-33-25(35)10-11-26(33)36)22-15-23(34)30(4,5)24(43-22)14-21(40-7)17-39-6/h10-11,19-24,27,29,34,37H,1,9,12-17H2,2-8H3,(H,32,38)/t19-,20-,21+,22+,23-,24-,27-,29+,31-/m1/s1
InChIKeyCDRREYHPZNLWDY-BAONGODQSA-N
MW626.74 g/mol
LogP1.06
Rot. Bonds15

About (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 90208942) has the molecular formula C31H50N2O11 and a molecular weight of 626.74 g/mol. Its IUPAC name is (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID90208942
Molecular FormulaC31H50N2O11
Molecular Weight626.74 g/mol
Exact Mass626.34
IUPAC Name(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OCCCN2C(=O)C=CC2=O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C31H50N2O11/c1-18-16-31(41-8,44-20(3)19(18)2)27(37)28(38)32-29(42-13-9-12-33-25(35)10-11-26(33)36)22-15-23(34)30(4,5)24(43-22)14-21(40-7)17-39-6/h10-11,19-24,27,29,34,37H,1,9,12-17H2,2-8H3,(H,32,38)/t19-,20-,21+,22+,23-,24-,27-,29+,31-/m1/s1
InChIKeyCDRREYHPZNLWDY-BAONGODQSA-N
XLogP1.06
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide with MolForge

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Related Compounds

Mycalamide A
CID 10345974
Mycalamide B
CID 11060358
Theopederin L
CID 21629526
Mycalamide D
CID 21603508
18-O-demethylpederin
CID 138319300
Onnamide F
CID 11114662
Pederin
CID 5381287
Mycalamide C
CID 10002037
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
Onnamide F methyl ester
CID 10919171
theopederin E
CID 44583759
(2S)-N-[(4S,4aS,6S,8S,8aR)-6-(hydroxymethyl)-8-methoxy-7,7-dimethyl-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 9981651

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 90208942) is (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OCCCN2C(=O)C=CC2=O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is CDRREYHPZNLWDY-BAONGODQSA-N. The full InChI is InChI=1S/C31H50N2O11/c1-18-16-31(41-8,44-20(3)19(18)2)27(37)28(38)32-29(42-13-9-12-33-25(35)10-11-26(33)36)22-15-23(34)30(4,5)24(43-22)14-21(40-7)17-39-6/h10-11,19-24,27,29,34,37H,1,9,12-17H2,2-8H3,(H,32,38)/t19-,20-,21+,22+,23-,24-,27-,29+,31-/m1/s1.
What are the key properties of (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 626.74 g/mol, XLogP of 1.06, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 90208942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).