[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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

C44H69BrN6O11 — CID 90136853

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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]2C[C@]3(CO3)C[C@@H](CC(=O)NNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)O2)O[C@@H]1C
InChIInChI=1S/C44H69BrN6O11/c1-26(2)41(49-37(53)12-10-9-11-19-46-40(56)24-45)43(58)47-30(6)42(57)51-50-39(55)21-34-23-44(25-59-44)22-33(62-34)16-13-27(3)14-17-36-28(4)20-35(31(7)61-36)48-38(54)18-15-29(5)60-32(8)52/h13-16,18,26,28-31,33-36,41H,9-12,17,19-25H2,1-8H3,(H,46,56)(H,47,58)(H,48,54)(H,49,53)(H,50,55)(H,51,57)/b16-13+,18-15-,27-14+/t28-,29-,30-,31+,33+,34+,35+,36-,41-,44+/m0/s1
InChIKeyBBQXGLQCPLFOBM-JSISRNPASA-N
MW937.97 g/mol
LogP3.26
Rot. Bonds22

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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 90136853) has the molecular formula C44H69BrN6O11 and a molecular weight of 937.97 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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 CID90136853
Molecular FormulaC44H69BrN6O11
Molecular Weight937.97 g/mol
Exact Mass936.42
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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]2C[C@]3(CO3)C[C@@H](CC(=O)NNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)O2)O[C@@H]1C
InChIInChI=1S/C44H69BrN6O11/c1-26(2)41(49-37(53)12-10-9-11-19-46-40(56)24-45)43(58)47-30(6)42(57)51-50-39(55)21-34-23-44(25-59-44)22-33(62-34)16-13-27(3)14-17-36-28(4)20-35(31(7)61-36)48-38(54)18-15-29(5)60-32(8)52/h13-16,18,26,28-31,33-36,41H,9-12,17,19-25H2,1-8H3,(H,46,56)(H,47,58)(H,48,54)(H,49,53)(H,50,55)(H,51,57)/b16-13+,18-15-,27-14+/t28-,29-,30-,31+,33+,34+,35+,36-,41-,44+/m0/s1
InChIKeyBBQXGLQCPLFOBM-JSISRNPASA-N
XLogP3.26
TPSA231.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.97
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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 90136853) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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]2C[C@]3(CO3)C[C@@H](CC(=O)NNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)O2)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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 BBQXGLQCPLFOBM-JSISRNPASA-N. The full InChI is InChI=1S/C44H69BrN6O11/c1-26(2)41(49-37(53)12-10-9-11-19-46-40(56)24-45)43(58)47-30(6)42(57)51-50-39(55)21-34-23-44(25-59-44)22-33(62-34)16-13-27(3)14-17-36-28(4)20-35(31(7)61-36)48-38(54)18-15-29(5)60-32(8)52/h13-16,18,26,28-31,33-36,41H,9-12,17,19-25H2,1-8H3,(H,46,56)(H,47,58)(H,48,54)(H,49,53)(H,50,55)(H,51,57)/b16-13+,18-15-,27-14+/t28-,29-,30-,31+,33+,34+,35+,36-,41-,44+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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 937.97 g/mol, XLogP of 3.26, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[2-[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]hydrazinyl]-2-oxoethyl]-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 90136853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).