2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid

C30H48N2O10S — CID 142948512

IUPAC2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid
SMILESCOC1/C=C/CCC(SCC(N)C(=O)O)CC(O)OC(/C(C)=C/C(C)C(=O)CC(O)CC2CC(=O)NC(=O)C2)C(C)C1O
InChIInChI=1S/C30H48N2O10S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(31)30(39)40/h6,8-9,16,18-22,24,27-29,33,37-38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9+
InChIKeyLYPVPGMDLOYRMA-YKMIBSCXSA-N
MW628.79 g/mol
LogP1.30
Rot. Bonds12

About 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid

2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid (PubChem CID 142948512) has the molecular formula C30H48N2O10S and a molecular weight of 628.79 g/mol. Its IUPAC name is 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid
PubChem CID142948512
Molecular FormulaC30H48N2O10S
Molecular Weight628.79 g/mol
Exact Mass628.30
IUPAC Name2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid
SMILESCOC1/C=C/CCC(SCC(N)C(=O)O)CC(O)OC(/C(C)=C/C(C)C(=O)CC(O)CC2CC(=O)NC(=O)C2)C(C)C1O
InChIInChI=1S/C30H48N2O10S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(31)30(39)40/h6,8-9,16,18-22,24,27-29,33,37-38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9+
InChIKeyLYPVPGMDLOYRMA-YKMIBSCXSA-N
XLogP1.30
TPSA205.71 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid (CID 142948512) is 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid is COC1/C=C/CCC(SCC(N)C(=O)O)CC(O)OC(/C(C)=C/C(C)C(=O)CC(O)CC2CC(=O)NC(=O)C2)C(C)C1O.
What is the InChIKey of 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
The InChIKey is LYPVPGMDLOYRMA-YKMIBSCXSA-N. The full InChI is InChI=1S/C30H48N2O10S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(31)30(39)40/h6,8-9,16,18-22,24,27-29,33,37-38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6+,17-9+.
What are the key properties of 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid has a molecular weight of 628.79 g/mol, XLogP of 1.30, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-2,10-dihydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 142948512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).