3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid

C33H34N2O7S — CID 155523096

IUPAC3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC[C@]12C[C@@]34C=C(Sc5ccc(C#CCN)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C33H34N2O7S/c1-31(12-11-25(37)35-26-22(36)10-9-21(27(26)38)30(40)41)28-23-14-19-15-33(28,17-32(19,2)42-23)16-24(29(31)39)43-20-7-5-18(6-8-20)4-3-13-34/h5-10,16,19,23,28,36,38H,11-15,17,34H2,1-2H3,(H,35,37)(H,40,41)/t19-,23+,28+,31+,32+,33-/m1/s1
InChIKeyLWEBMPAKUJEUKX-SDONRBLJSA-N
MW602.71 g/mol
LogP4.66
Rot. Bonds7

About 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid

3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 155523096) has the molecular formula C33H34N2O7S and a molecular weight of 602.71 g/mol. Its IUPAC name is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
PubChem CID155523096
Molecular FormulaC33H34N2O7S
Molecular Weight602.71 g/mol
Exact Mass602.21
IUPAC Name3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILESC[C@]12C[C@@]34C=C(Sc5ccc(C#CCN)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C33H34N2O7S/c1-31(12-11-25(37)35-26-22(36)10-9-21(27(26)38)30(40)41)28-23-14-19-15-33(28,17-32(19,2)42-23)16-24(29(31)39)43-20-7-5-18(6-8-20)4-3-13-34/h5-10,16,19,23,28,36,38H,11-15,17,34H2,1-2H3,(H,35,37)(H,40,41)/t19-,23+,28+,31+,32+,33-/m1/s1
InChIKeyLWEBMPAKUJEUKX-SDONRBLJSA-N
XLogP4.66
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The IUPAC name of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid (CID 155523096) is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The canonical SMILES for 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is C[C@]12C[C@@]34C=C(Sc5ccc(C#CCN)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2.
What is the InChIKey of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
The InChIKey is LWEBMPAKUJEUKX-SDONRBLJSA-N. The full InChI is InChI=1S/C33H34N2O7S/c1-31(12-11-25(37)35-26-22(36)10-9-21(27(26)38)30(40)41)28-23-14-19-15-33(28,17-32(19,2)42-23)16-24(29(31)39)43-20-7-5-18(6-8-20)4-3-13-34/h5-10,16,19,23,28,36,38H,11-15,17,34H2,1-2H3,(H,35,37)(H,40,41)/t19-,23+,28+,31+,32+,33-/m1/s1.
What are the key properties of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid?
3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid has a molecular weight of 602.71 g/mol, XLogP of 4.66, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 155523096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).