prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate

C70H128N12O22 — CID 168742222

IUPACprop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate
SMILESC#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)C(C)(COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C70H128N12O22/c1-21-46-94-53(83)68(14,47-95-54(84)69(15,49-97-56(86)71-30-22-38-79(17)42-26-34-75-60(90)101-64(2,3)4)50-98-57(87)72-31-23-39-80(18)43-27-35-76-61(91)102-65(5,6)7)48-96-55(85)70(16,51-99-58(88)73-32-24-40-81(19)44-28-36-77-62(92)103-66(8,9)10)52-100-59(89)74-33-25-41-82(20)45-29-37-78-63(93)104-67(11,12)13/h1H,22-52H2,2-20H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,91)(H,77,92)(H,78,93)
InChIKeyNHMHYTPKRBVEQQ-UHFFFAOYSA-N
MW1489.86 g/mol
LogP6.12
Rot. Bonds48

About prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate

prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate (PubChem CID 168742222) has the molecular formula C70H128N12O22 and a molecular weight of 1489.86 g/mol. Its IUPAC name is prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate
PubChem CID168742222
Molecular FormulaC70H128N12O22
Molecular Weight1489.86 g/mol
Exact Mass1488.93
IUPAC Nameprop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate
SMILESC#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)C(C)(COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C70H128N12O22/c1-21-46-94-53(83)68(14,47-95-54(84)69(15,49-97-56(86)71-30-22-38-79(17)42-26-34-75-60(90)101-64(2,3)4)50-98-57(87)72-31-23-39-80(18)43-27-35-76-61(91)102-65(5,6)7)48-96-55(85)70(16,51-99-58(88)73-32-24-40-81(19)44-28-36-77-62(92)103-66(8,9)10)52-100-59(89)74-33-25-41-82(20)45-29-37-78-63(93)104-67(11,12)13/h1H,22-52H2,2-20H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,91)(H,77,92)(H,78,93)
InChIKeyNHMHYTPKRBVEQQ-UHFFFAOYSA-N
XLogP6.12
TPSA398.50 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001489.86
LogP ≤ 56.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate 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

benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate
CID 56954212
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
CID 177165285
2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate
CID 90322172
[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate
CID 132526400
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 168851314
ethyl N-(3-prop-2-ynoxypropyl)carbamate
CID 142615983
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;tert-butyl N-(4-amino-4-sulfanylidenebutyl)carbamate
CID 87099146
prop-2-ynyl N-[6-(methylamino)hexyl]carbamate
CID 145294599
tert-butyl N-[3-[ethyl(methylsulfonyl)amino]propyl]carbamate
CID 63788881

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate?
The IUPAC name of prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate (CID 168742222) is prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate.
What is the SMILES notation for prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate?
The canonical SMILES for prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate is C#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)C(C)(COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C)COC(=O)NCCCN(C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate?
The InChIKey is NHMHYTPKRBVEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H128N12O22/c1-21-46-94-53(83)68(14,47-95-54(84)69(15,49-97-56(86)71-30-22-38-79(17)42-26-34-75-60(90)101-64(2,3)4)50-98-57(87)72-31-23-39-80(18)43-27-35-76-61(91)102-65(5,6)7)48-96-55(85)70(16,51-99-58(88)73-32-24-40-81(19)44-28-36-77-62(92)103-66(8,9)10)52-100-59(89)74-33-25-41-82(20)45-29-37-78-63(93)104-67(11,12)13/h1H,22-52H2,2-20H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,91)(H,77,92)(H,78,93).
What are the key properties of prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate?
prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate has a molecular weight of 1489.86 g/mol, XLogP of 6.12, 48 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-methyl-3-[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxy]-2-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylcarbamoyloxymethyl]propanoyl]oxymethyl]propanoate is sourced from PubChem (CID 168742222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).