(6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid

C33H40Cl2N4O10 — CID 142494032

IUPAC(6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid
SMILESCC(O)C1C2OC2N2C(C(=O)O)=C(CN(CCCCNC(=O)c3ccc(O)c(O)c3Cl)CCCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12
InChIInChI=1S/C33H40Cl2N4O10/c1-15-19(26(33(47)48)39-25(15)22(16(2)40)29-32(39)49-29)14-38(13-5-11-37-31(46)18-7-9-21(42)28(44)24(18)35)12-4-3-10-36-30(45)17-6-8-20(41)27(43)23(17)34/h6-9,15-16,22,25,29,32,40-44H,3-5,10-14H2,1-2H3,(H,36,45)(H,37,46)(H,47,48)/t15-,16?,22?,25+,29?,32?/m0/s1
InChIKeyJAVFOLNALBTXLT-GYFVCNHJSA-N
MW723.61 g/mol
LogP2.84
Rot. Bonds15

About (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid

(6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid (PubChem CID 142494032) has the molecular formula C33H40Cl2N4O10 and a molecular weight of 723.61 g/mol. Its IUPAC name is (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid
PubChem CID142494032
Molecular FormulaC33H40Cl2N4O10
Molecular Weight723.61 g/mol
Exact Mass722.21
IUPAC Name(6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid
SMILESCC(O)C1C2OC2N2C(C(=O)O)=C(CN(CCCCNC(=O)c3ccc(O)c(O)c3Cl)CCCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12
InChIInChI=1S/C33H40Cl2N4O10/c1-15-19(26(33(47)48)39-25(15)22(16(2)40)29-32(39)49-29)14-38(13-5-11-37-31(46)18-7-9-21(42)28(44)24(18)35)12-4-3-10-36-30(45)17-6-8-20(41)27(43)23(17)34/h6-9,15-16,22,25,29,32,40-44H,3-5,10-14H2,1-2H3,(H,36,45)(H,37,46)(H,47,48)/t15-,16?,22?,25+,29?,32?/m0/s1
InChIKeyJAVFOLNALBTXLT-GYFVCNHJSA-N
XLogP2.84
TPSA215.66 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.61
LogP ≤ 52.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid?
The IUPAC name of (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid (CID 142494032) is (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid.
What is the SMILES notation for (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid?
The canonical SMILES for (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid is CC(O)C1C2OC2N2C(C(=O)O)=C(CN(CCCCNC(=O)c3ccc(O)c(O)c3Cl)CCCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12.
What is the InChIKey of (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid?
The InChIKey is JAVFOLNALBTXLT-GYFVCNHJSA-N. The full InChI is InChI=1S/C33H40Cl2N4O10/c1-15-19(26(33(47)48)39-25(15)22(16(2)40)29-32(39)49-29)14-38(13-5-11-37-31(46)18-7-9-21(42)28(44)24(18)35)12-4-3-10-36-30(45)17-6-8-20(41)27(43)23(17)34/h6-9,15-16,22,25,29,32,40-44H,3-5,10-14H2,1-2H3,(H,36,45)(H,37,46)(H,47,48)/t15-,16?,22?,25+,29?,32?/m0/s1.
What are the key properties of (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid?
(6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid has a molecular weight of 723.61 g/mol, XLogP of 2.84, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-8-[[4-[(2-chloro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-5-(1-hydroxyethyl)-7-methyl-3-oxa-1-azatricyclo[4.3.0.02,4]non-8-ene-9-carboxylic acid is sourced from PubChem (CID 142494032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).