(2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid

C28H33NO8 — CID 38357907

IUPAC(2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid
SMILESCC(=O)CC[C@H]1c2coc3c4c(cc(c23)O[C@]1(C)CCC=C(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C4
InChIInChI=1S/C28H33NO8/c1-15(2)6-5-11-28(4)20(8-7-16(3)30)19-14-36-25-18-13-29(21(27(34)35)9-10-23(31)32)26(33)17(18)12-22(37-28)24(19)25/h6,12,14,20-21H,5,7-11,13H2,1-4H3,(H,31,32)(H,34,35)/t20-,21-,28+/m0/s1
InChIKeyBACVPQIMRFXZOM-YHGPEZAFSA-N
MW511.57 g/mol
LogP5.06
Rot. Bonds11

About (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid

(2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid (PubChem CID 38357907) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid
PubChem CID38357907
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Name(2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid
SMILESCC(=O)CC[C@H]1c2coc3c4c(cc(c23)O[C@]1(C)CCC=C(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C4
InChIInChI=1S/C28H33NO8/c1-15(2)6-5-11-28(4)20(8-7-16(3)30)19-14-36-25-18-13-29(21(27(34)35)9-10-23(31)32)26(33)17(18)12-22(37-28)24(19)25/h6,12,14,20-21H,5,7-11,13H2,1-4H3,(H,31,32)(H,34,35)/t20-,21-,28+/m0/s1
InChIKeyBACVPQIMRFXZOM-YHGPEZAFSA-N
XLogP5.06
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid (CID 38357907) is (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid is CC(=O)CC[C@H]1c2coc3c4c(cc(c23)O[C@]1(C)CCC=C(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)C4.
What is the InChIKey of (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid?
The InChIKey is BACVPQIMRFXZOM-YHGPEZAFSA-N. The full InChI is InChI=1S/C28H33NO8/c1-15(2)6-5-11-28(4)20(8-7-16(3)30)19-14-36-25-18-13-29(21(27(34)35)9-10-23(31)32)26(33)17(18)12-22(37-28)24(19)25/h6,12,14,20-21H,5,7-11,13H2,1-4H3,(H,31,32)(H,34,35)/t20-,21-,28+/m0/s1.
What are the key properties of (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid?
(2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid has a molecular weight of 511.57 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(10R,11S)-10-methyl-10-(4-methylpent-3-enyl)-5-oxo-11-(3-oxobutyl)-9,14-dioxa-4-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,6,8(15),12-tetraen-4-yl]pentanedioic acid is sourced from PubChem (CID 38357907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).