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

C30H46N2O9S — CID 44543731

IUPAC(2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid
SMILESCO[C@H]1/C=C/CCC(SC[C@H](N)C(=O)O)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H46N2O9S/c1-17(23(33)10-7-8-20-13-25(34)32-26(35)14-20)12-18(2)29-19(3)28(37)24(40-4)11-6-5-9-21(15-27(36)41-29)42-16-22(31)30(38)39/h6,11-12,17,19-22,24,28-29,37H,5,7-10,13-16,31H2,1-4H3,(H,38,39)(H,32,34,35)/b11-6+,18-12+/t17-,19-,21?,22-,24-,28-,29-/m0/s1
InChIKeyWZIZAKABPSQXKO-VSJFCNDRSA-N
MW610.77 g/mol
LogP2.54
Rot. Bonds12

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

(2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid (PubChem CID 44543731) has the molecular formula C30H46N2O9S and a molecular weight of 610.77 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid
PubChem CID44543731
Molecular FormulaC30H46N2O9S
Molecular Weight610.77 g/mol
Exact Mass610.29
IUPAC Name(2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid
SMILESCO[C@H]1/C=C/CCC(SC[C@H](N)C(=O)O)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H46N2O9S/c1-17(23(33)10-7-8-20-13-25(34)32-26(35)14-20)12-18(2)29-19(3)28(37)24(40-4)11-6-5-9-21(15-27(36)41-29)42-16-22(31)30(38)39/h6,11-12,17,19-22,24,28-29,37H,5,7-10,13-16,31H2,1-4H3,(H,38,39)(H,32,34,35)/b11-6+,18-12+/t17-,19-,21?,22-,24-,28-,29-/m0/s1
InChIKeyWZIZAKABPSQXKO-VSJFCNDRSA-N
XLogP2.54
TPSA182.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.77
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid (CID 44543731) is (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid is CO[C@H]1/C=C/CCC(SC[C@H](N)C(=O)O)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O.
What is the InChIKey of (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
The InChIKey is WZIZAKABPSQXKO-VSJFCNDRSA-N. The full InChI is InChI=1S/C30H46N2O9S/c1-17(23(33)10-7-8-20-13-25(34)32-26(35)14-20)12-18(2)29-19(3)28(37)24(40-4)11-6-5-9-21(15-27(36)41-29)42-16-22(31)30(38)39/h6,11-12,17,19-22,24,28-29,37H,5,7-10,13-16,31H2,1-4H3,(H,38,39)(H,32,34,35)/b11-6+,18-12+/t17-,19-,21?,22-,24-,28-,29-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid?
(2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid has a molecular weight of 610.77 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(7E,9S,10S,11S,12R)-12-[(E,4S)-8-(2,6-dioxopiperidin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 44543731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).