[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C53H71BrN6O13 — CID 90123523

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NCc3ccc(NC(=O)OCc4ccc(NC(=O)CNC(=O)CCCCCNC(=O)CBr)cc4)cc3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C53H71BrN6O13/c1-33(10-21-44-34(2)25-43(36(4)72-44)60-47(63)23-12-35(3)71-37(5)61)11-22-45-51(67)53(32-70-53)27-42(73-45)26-48(64)56-29-38-13-17-41(18-14-38)59-52(68)69-31-39-15-19-40(20-16-39)58-50(66)30-57-46(62)9-7-6-8-24-55-49(65)28-54/h10-20,22-23,34-36,42-45,51,67H,6-9,21,24-32H2,1-5H3,(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,68)(H,60,63)/b22-11+,23-12-,33-10+/t34-,35-,36+,42+,43+,44-,45+,51+,53+/m0/s1
InChIKeyZLCFWPZKSDWBLJ-QWIQMVFMSA-N
MW1080.08 g/mol
LogP5.55
Rot. Bonds25

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 90123523) has the molecular formula C53H71BrN6O13 and a molecular weight of 1080.08 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID90123523
Molecular FormulaC53H71BrN6O13
Molecular Weight1080.08 g/mol
Exact Mass1078.43
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NCc3ccc(NC(=O)OCc4ccc(NC(=O)CNC(=O)CCCCCNC(=O)CBr)cc4)cc3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C53H71BrN6O13/c1-33(10-21-44-34(2)25-43(36(4)72-44)60-47(63)23-12-35(3)71-37(5)61)11-22-45-51(67)53(32-70-53)27-42(73-45)26-48(64)56-29-38-13-17-41(18-14-38)59-52(68)69-31-39-15-19-40(20-16-39)58-50(66)30-57-46(62)9-7-6-8-24-55-49(65)28-54/h10-20,22-23,34-36,42-45,51,67H,6-9,21,24-32H2,1-5H3,(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,68)(H,60,63)/b22-11+,23-12-,33-10+/t34-,35-,36+,42+,43+,44-,45+,51+,53+/m0/s1
InChIKeyZLCFWPZKSDWBLJ-QWIQMVFMSA-N
XLogP5.55
TPSA261.35 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.08
LogP ≤ 55.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 90123523) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NCc3ccc(NC(=O)OCc4ccc(NC(=O)CNC(=O)CCCCCNC(=O)CBr)cc4)cc3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is ZLCFWPZKSDWBLJ-QWIQMVFMSA-N. The full InChI is InChI=1S/C53H71BrN6O13/c1-33(10-21-44-34(2)25-43(36(4)72-44)60-47(63)23-12-35(3)71-37(5)61)11-22-45-51(67)53(32-70-53)27-42(73-45)26-48(64)56-29-38-13-17-41(18-14-38)59-52(68)69-31-39-15-19-40(20-16-39)58-50(66)30-57-46(62)9-7-6-8-24-55-49(65)28-54/h10-20,22-23,34-36,42-45,51,67H,6-9,21,24-32H2,1-5H3,(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,68)(H,60,63)/b22-11+,23-12-,33-10+/t34-,35-,36+,42+,43+,44-,45+,51+,53+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 1080.08 g/mol, XLogP of 5.55, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 90123523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).