(5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

C28H30Br4N6O8 — CID 46946136

IUPAC(5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILESCOC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCn1cnc(CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)c1)=NO2
InChIInChI=1S/C28H30Br4N6O8/c1-43-21-15(29)8-27(23(39)19(21)31)10-17(36-45-27)25(41)33-5-3-7-38-12-14(35-13-38)4-6-34-26(42)18-11-28(46-37-18)9-16(30)22(44-2)20(32)24(28)40/h8-9,12-13,23-24,39-40H,3-7,10-11H2,1-2H3,(H,33,41)(H,34,42)/t23-,24-,27+,28+/m0/s1
InChIKeyPXZNXGGXUQRNRY-KBJUPQRZSA-N
MW898.20 g/mol
LogP2.89
Rot. Bonds11

About (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

(5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (PubChem CID 46946136) has the molecular formula C28H30Br4N6O8 and a molecular weight of 898.20 g/mol. Its IUPAC name is (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

Molecular Properties

Compound Name(5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID46946136
Molecular FormulaC28H30Br4N6O8
Molecular Weight898.20 g/mol
Exact Mass893.89
IUPAC Name(5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILESCOC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCn1cnc(CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)c1)=NO2
InChIInChI=1S/C28H30Br4N6O8/c1-43-21-15(29)8-27(23(39)19(21)31)10-17(36-45-27)25(41)33-5-3-7-38-12-14(35-13-38)4-6-34-26(42)18-11-28(46-37-18)9-16(30)22(44-2)20(32)24(28)40/h8-9,12-13,23-24,39-40H,3-7,10-11H2,1-2H3,(H,33,41)(H,34,42)/t23-,24-,27+,28+/m0/s1
InChIKeyPXZNXGGXUQRNRY-KBJUPQRZSA-N
XLogP2.89
TPSA178.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.20
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
The IUPAC name of (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (CID 46946136) is (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.
What is the SMILES notation for (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
The canonical SMILES for (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCn1cnc(CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)c1)=NO2.
What is the InChIKey of (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
The InChIKey is PXZNXGGXUQRNRY-KBJUPQRZSA-N. The full InChI is InChI=1S/C28H30Br4N6O8/c1-43-21-15(29)8-27(23(39)19(21)31)10-17(36-45-27)25(41)33-5-3-7-38-12-14(35-13-38)4-6-34-26(42)18-11-28(46-37-18)9-16(30)22(44-2)20(32)24(28)40/h8-9,12-13,23-24,39-40H,3-7,10-11H2,1-2H3,(H,33,41)(H,34,42)/t23-,24-,27+,28+/m0/s1.
What are the key properties of (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
(5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide has a molecular weight of 898.20 g/mol, XLogP of 2.89, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-7,9-dibromo-N-[3-[4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]imidazol-1-yl]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 46946136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).