2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate

C80H130B2FmN8O32S2 — CID 159993855

IUPAC2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate
SMILESC=CCOC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)OCC=C)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)O)CCOCCOCCOCC(=O)OCC(C)(C)C.[2H]B=S.[Fm].[H]/N=C(/NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCCC(NC(=O)C(C)NC(=O)C(N)COSB([2H])[3H])C1O[3H]
InChIInChI=1S/C53H94N2O26.C27H35BN6O6S.BHS.Fm/c1-6-12-79-50(60)43-76-37-31-68-23-19-64-15-9-55(10-16-65-20-24-69-32-38-77-44-51(61)80-13-7-2)48(57)41-74-35-29-72-27-26-71-28-34-73-40-47(56)54(8-14-63-18-22-67-30-36-75-42-49(58)59)11-17-66-21-25-70-33-39-78-45-52(62)81-46-53(3,4)5;1-15(31-24(36)21(29)14-40-41-28)23(35)32-22-11-6-12-34(25(22)37)26(30)33-27(38)39-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20;1-2;/h6-7H,1-2,8-46H2,3-5H3,(H,58,59);2-5,7-10,15,20-22,25,37H,6,11-14,28-29H2,1H3,(H,31,36)(H,32,35)(H2,30,33,38);1H;/i;28TD,37T;1D;
InChIKeyNSTODHQEJJOFSD-XDCWCHNTSA-N
MW2064.73 g/mol
LogP0.44
Rot. Bonds73

About 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate

2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate (PubChem CID 159993855) has the molecular formula C80H130B2FmN8O32S2 and a molecular weight of 2064.73 g/mol. Its IUPAC name is 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate.

Molecular Properties

Compound Name2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate
PubChem CID159993855
Molecular FormulaC80H130B2FmN8O32S2
Molecular Weight2064.73 g/mol
Exact Mass2063.97
IUPAC Name2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate
SMILESC=CCOC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)OCC=C)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)O)CCOCCOCCOCC(=O)OCC(C)(C)C.[2H]B=S.[Fm].[H]/N=C(/NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCCC(NC(=O)C(C)NC(=O)C(N)COSB([2H])[3H])C1O[3H]
InChIInChI=1S/C53H94N2O26.C27H35BN6O6S.BHS.Fm/c1-6-12-79-50(60)43-76-37-31-68-23-19-64-15-9-55(10-16-65-20-24-69-32-38-77-44-51(61)80-13-7-2)48(57)41-74-35-29-72-27-26-71-28-34-73-40-47(56)54(8-14-63-18-22-67-30-36-75-42-49(58)59)11-17-66-21-25-70-33-39-78-45-52(62)81-46-53(3,4)5;1-15(31-24(36)21(29)14-40-41-28)23(35)32-22-11-6-12-34(25(22)37)26(30)33-27(38)39-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20;1-2;/h6-7H,1-2,8-46H2,3-5H3,(H,58,59);2-5,7-10,15,20-22,25,37H,6,11-14,28-29H2,1H3,(H,31,36)(H,32,35)(H2,30,33,38);1H;/i;28TD,37T;1D;
InChIKeyNSTODHQEJJOFSD-XDCWCHNTSA-N
XLogP0.44
TPSA483.60 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds73
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.73
LogP ≤ 50.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate?
The IUPAC name of 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate (CID 159993855) is 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate.
What is the SMILES notation for 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate?
The canonical SMILES for 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate is C=CCOC(=O)COCCOCCOCCN(CCOCCOCCOCC(=O)OCC=C)C(=O)COCCOCCOCCOCC(=O)N(CCOCCOCCOCC(=O)O)CCOCCOCCOCC(=O)OCC(C)(C)C.[2H]B=S.[Fm].[H]/N=C(/NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCCC(NC(=O)C(C)NC(=O)C(N)COSB([2H])[3H])C1O[3H].
What is the InChIKey of 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate?
The InChIKey is NSTODHQEJJOFSD-XDCWCHNTSA-N. The full InChI is InChI=1S/C53H94N2O26.C27H35BN6O6S.BHS.Fm/c1-6-12-79-50(60)43-76-37-31-68-23-19-64-15-9-55(10-16-65-20-24-69-32-38-77-44-51(61)80-13-7-2)48(57)41-74-35-29-72-27-26-71-28-34-73-40-47(56)54(8-14-63-18-22-67-30-36-75-42-49(58)59)11-17-66-21-25-70-33-39-78-45-52(62)81-46-53(3,4)5;1-15(31-24(36)21(29)14-40-41-28)23(35)32-22-11-6-12-34(25(22)37)26(30)33-27(38)39-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20;1-2;/h6-7H,1-2,8-46H2,3-5H3,(H,58,59);2-5,7-10,15,20-22,25,37H,6,11-14,28-29H2,1H3,(H,31,36)(H,32,35)(H2,30,33,38);1H;/i;28TD,37T;1D;.
What are the key properties of 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate?
2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate has a molecular weight of 2064.73 g/mol, XLogP of 0.44, 73 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[2-[2-[2-[2-[2-[bis[2-[2-[2-(2-oxo-2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetyl]-[2-[2-[2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]acetic acid;deuterio(sulfanylidene)borane;fermium;9H-fluoren-9-ylmethyl N-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate is sourced from PubChem (CID 159993855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).