methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate

C50H84N6O17 — CID 146387626

IUPACmethyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCNC(=O)/C=C\C(=O)OC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C50H84N6O17/c1-38(2)47(50(64)53-39(3)48(62)54-41-15-13-40(37-57)14-16-41)56-49(63)42(55-45(60)12-7-6-9-20-51-43(58)17-18-46(61)66-5)11-8-10-21-52-44(59)19-22-67-25-26-69-29-30-71-33-34-73-36-35-72-32-31-70-28-27-68-24-23-65-4/h13-18,38-39,42,47,57H,6-12,19-37H2,1-5H3,(H,51,58)(H,52,59)(H,53,64)(H,54,62)(H,55,60)(H,56,63)/b18-17-/t39-,42-,47-/m0/s1
InChIKeyPEAZNNYNHDTJCP-FDHJHIMESA-N
MW1041.25 g/mol
LogP1.09
Rot. Bonds46

About methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate

methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate (PubChem CID 146387626) has the molecular formula C50H84N6O17 and a molecular weight of 1041.25 g/mol. Its IUPAC name is methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate
PubChem CID146387626
Molecular FormulaC50H84N6O17
Molecular Weight1041.25 g/mol
Exact Mass1040.59
IUPAC Namemethyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCNC(=O)/C=C\C(=O)OC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C50H84N6O17/c1-38(2)47(50(64)53-39(3)48(62)54-41-15-13-40(37-57)14-16-41)56-49(63)42(55-45(60)12-7-6-9-20-51-43(58)17-18-46(61)66-5)11-8-10-21-52-44(59)19-22-67-25-26-69-29-30-71-33-34-73-36-35-72-32-31-70-28-27-68-24-23-65-4/h13-18,38-39,42,47,57H,6-12,19-37H2,1-5H3,(H,51,58)(H,52,59)(H,53,64)(H,54,62)(H,55,60)(H,56,63)/b18-17-/t39-,42-,47-/m0/s1
InChIKeyPEAZNNYNHDTJCP-FDHJHIMESA-N
XLogP1.09
TPSA294.97 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds46
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.25
LogP ≤ 51.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-5-amino-N-[4-(hydroxymethyl)phenyl]-2,6-dimethyl-4-oxoheptanamide;methyl (Z)-4-[[3-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 161498014
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 167299500
(2S)-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 142602499
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167334841
[4-[[(2R,5S)-2-[4-[3-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-methyl-5-[(6-methyl-5-oxoheptanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 158402199
tert-butyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 176671622
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 89284609
methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate
CID 175893267
tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
CID 135353012
2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 177209449

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate (CID 146387626) is methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCNC(=O)/C=C\C(=O)OC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(C)C.
What is the InChIKey of methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate?
The InChIKey is PEAZNNYNHDTJCP-FDHJHIMESA-N. The full InChI is InChI=1S/C50H84N6O17/c1-38(2)47(50(64)53-39(3)48(62)54-41-15-13-40(37-57)14-16-41)56-49(63)42(55-45(60)12-7-6-9-20-51-43(58)17-18-46(61)66-5)11-8-10-21-52-44(59)19-22-67-25-26-69-29-30-71-33-34-73-36-35-72-32-31-70-28-27-68-24-23-65-4/h13-18,38-39,42,47,57H,6-12,19-37H2,1-5H3,(H,51,58)(H,52,59)(H,53,64)(H,54,62)(H,55,60)(H,56,63)/b18-17-/t39-,42-,47-/m0/s1.
What are the key properties of methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate?
methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate has a molecular weight of 1041.25 g/mol, XLogP of 1.09, 46 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 146387626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).