N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide

C34H35N3O15 — CID 123658710

IUPACN-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide
SMILESCC(C)C1CC=C(C(=O)NC2COC(=O)C(NC(=O)c3cccc(O)c3O)COC(=O)C(NC(=O)c3cccc(O)c3O)COC2=O)C(=O)C(=O)C1
InChIInChI=1S/C34H35N3O15/c1-15(2)16-9-10-19(28(43)25(40)11-16)31(46)37-22-14-52-33(48)20(35-29(44)17-5-3-7-23(38)26(17)41)12-50-32(47)21(13-51-34(22)49)36-30(45)18-6-4-8-24(39)27(18)42/h3-8,10,15-16,20-22,38-39,41-42H,9,11-14H2,1-2H3,(H,35,44)(H,36,45)(H,37,46)
InChIKeyOODQHKIUFCKPOJ-UHFFFAOYSA-N
MW725.66 g/mol
LogP-0.34
Rot. Bonds7

About N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide

N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide (PubChem CID 123658710) has the molecular formula C34H35N3O15 and a molecular weight of 725.66 g/mol. Its IUPAC name is N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide.

Molecular Properties

Compound NameN-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide
PubChem CID123658710
Molecular FormulaC34H35N3O15
Molecular Weight725.66 g/mol
Exact Mass725.21
IUPAC NameN-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide
SMILESCC(C)C1CC=C(C(=O)NC2COC(=O)C(NC(=O)c3cccc(O)c3O)COC(=O)C(NC(=O)c3cccc(O)c3O)COC2=O)C(=O)C(=O)C1
InChIInChI=1S/C34H35N3O15/c1-15(2)16-9-10-19(28(43)25(40)11-16)31(46)37-22-14-52-33(48)20(35-29(44)17-5-3-7-23(38)26(17)41)12-50-32(47)21(13-51-34(22)49)36-30(45)18-6-4-8-24(39)27(18)42/h3-8,10,15-16,20-22,38-39,41-42H,9,11-14H2,1-2H3,(H,35,44)(H,36,45)(H,37,46)
InChIKeyOODQHKIUFCKPOJ-UHFFFAOYSA-N
XLogP-0.34
TPSA281.26 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.66
LogP ≤ 5-0.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide?
The IUPAC name of N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide (CID 123658710) is N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide.
What is the SMILES notation for N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide?
The canonical SMILES for N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide is CC(C)C1CC=C(C(=O)NC2COC(=O)C(NC(=O)c3cccc(O)c3O)COC(=O)C(NC(=O)c3cccc(O)c3O)COC2=O)C(=O)C(=O)C1.
What is the InChIKey of N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide?
The InChIKey is OODQHKIUFCKPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O15/c1-15(2)16-9-10-19(28(43)25(40)11-16)31(46)37-22-14-52-33(48)20(35-29(44)17-5-3-7-23(38)26(17)41)12-50-32(47)21(13-51-34(22)49)36-30(45)18-6-4-8-24(39)27(18)42/h3-8,10,15-16,20-22,38-39,41-42H,9,11-14H2,1-2H3,(H,35,44)(H,36,45)(H,37,46).
What are the key properties of N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide?
N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide has a molecular weight of 725.66 g/mol, XLogP of -0.34, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-6,7-dioxo-4-propan-2-ylcycloheptene-1-carboxamide is sourced from PubChem (CID 123658710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).