(2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide

C51H61Br2N7O17 — CID 145134464

IUPAC(2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide
SMILESCOc1cccc2c1C(O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NOCc1ccc(NC(=O)CNC(=O)CCOCCOCCn2nc(CBr)c(CBr)n2)cc1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C51H61Br2N7O17/c1-26-47-33(59-12-16-73-49(70-3)48(59)77-47)19-38(75-26)76-35-21-51(68,20-30-40(35)46(66)42-41(44(30)64)43(63)29-5-4-6-34(69-2)39(29)45(42)65)50(67)58-74-25-27-7-9-28(10-8-27)55-37(62)24-54-36(61)11-14-71-17-18-72-15-13-60-56-31(22-52)32(23-53)57-60/h4-10,26,33,35,38,45,47-49,64-66,68H,11-25H2,1-3H3,(H,54,61)(H,55,62)(H,58,67)/t26-,33-,35-,38-,45?,47+,48+,49-,51-/m0/s1
InChIKeyWAHZWIMMBIJRAK-QNHFIVRKSA-N
MW1203.89 g/mol
LogP2.81
Rot. Bonds22

About (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide

(2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide (PubChem CID 145134464) has the molecular formula C51H61Br2N7O17 and a molecular weight of 1203.89 g/mol. Its IUPAC name is (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide
PubChem CID145134464
Molecular FormulaC51H61Br2N7O17
Molecular Weight1203.89 g/mol
Exact Mass1201.25
IUPAC Name(2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide
SMILESCOc1cccc2c1C(O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NOCc1ccc(NC(=O)CNC(=O)CCOCCOCCn2nc(CBr)c(CBr)n2)cc1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C51H61Br2N7O17/c1-26-47-33(59-12-16-73-49(70-3)48(59)77-47)19-38(75-26)76-35-21-51(68,20-30-40(35)46(66)42-41(44(30)64)43(63)29-5-4-6-34(69-2)39(29)45(42)65)50(67)58-74-25-27-7-9-28(10-8-27)55-37(62)24-54-36(61)11-14-71-17-18-72-15-13-60-56-31(22-52)32(23-53)57-60/h4-10,26,33,35,38,45,47-49,64-66,68H,11-25H2,1-3H3,(H,54,61)(H,55,62)(H,58,67)/t26-,33-,35-,38-,45?,47+,48+,49-,51-/m0/s1
InChIKeyWAHZWIMMBIJRAK-QNHFIVRKSA-N
XLogP2.81
TPSA302.31 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.89
LogP ≤ 52.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide (CID 145134464) is (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide is COc1cccc2c1C(O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NOCc1ccc(NC(=O)CNC(=O)CCOCCOCCn2nc(CBr)c(CBr)n2)cc1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.
What is the InChIKey of (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is WAHZWIMMBIJRAK-QNHFIVRKSA-N. The full InChI is InChI=1S/C51H61Br2N7O17/c1-26-47-33(59-12-16-73-49(70-3)48(59)77-47)19-38(75-26)76-35-21-51(68,20-30-40(35)46(66)42-41(44(30)64)43(63)29-5-4-6-34(69-2)39(29)45(42)65)50(67)58-74-25-27-7-9-28(10-8-27)55-37(62)24-54-36(61)11-14-71-17-18-72-15-13-60-56-31(22-52)32(23-53)57-60/h4-10,26,33,35,38,45,47-49,64-66,68H,11-25H2,1-3H3,(H,54,61)(H,55,62)(H,58,67)/t26-,33-,35-,38-,45?,47+,48+,49-,51-/m0/s1.
What are the key properties of (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide?
(2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 1203.89 g/mol, XLogP of 2.81, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[4-[[2-[3-[2-[2-[4,5-bis(bromomethyl)triazol-2-yl]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]methoxy]-2,5,6,12-tetrahydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-11-oxo-1,3,4,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 145134464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).