2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate

C29H46N6O12S2 — CID 129100124

IUPAC2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate
SMILESCN(O)CCOC(=O)C(CCCCNC(=O)OCCSC(C)(C)SCCOC(=O)NCCCCC(N=C=O)C(=O)OCCN=C=O)N=C=O
InChIInChI=1S/C29H46N6O12S2/c1-29(2,48-18-16-46-27(41)31-10-6-4-8-23(33-21-37)25(39)44-14-12-30-20-36)49-19-17-47-28(42)32-11-7-5-9-24(34-22-38)26(40)45-15-13-35(3)43/h23-24,43H,4-19H2,1-3H3,(H,31,41)(H,32,42)
InChIKeyPIWZDFQHPJLNOX-UHFFFAOYSA-N
MW734.85 g/mol
LogP2.13
Rot. Bonds28

About 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate

2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate (PubChem CID 129100124) has the molecular formula C29H46N6O12S2 and a molecular weight of 734.85 g/mol. Its IUPAC name is 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate.

Molecular Properties

Compound Name2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate
PubChem CID129100124
Molecular FormulaC29H46N6O12S2
Molecular Weight734.85 g/mol
Exact Mass734.26
IUPAC Name2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate
SMILESCN(O)CCOC(=O)C(CCCCNC(=O)OCCSC(C)(C)SCCOC(=O)NCCCCC(N=C=O)C(=O)OCCN=C=O)N=C=O
InChIInChI=1S/C29H46N6O12S2/c1-29(2,48-18-16-46-27(41)31-10-6-4-8-23(33-21-37)25(39)44-14-12-30-20-36)49-19-17-47-28(42)32-11-7-5-9-24(34-22-38)26(40)45-15-13-35(3)43/h23-24,43H,4-19H2,1-3H3,(H,31,41)(H,32,42)
InChIKeyPIWZDFQHPJLNOX-UHFFFAOYSA-N
XLogP2.13
TPSA241.02 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate with MolForge

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Related Compounds

2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 89217146
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
ethyl 2,6-diisocyanatohexanoate
CID 10013919
2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate
CID 58986416
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 22892435
2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 91198452
2-[methyl-(methyldiazenyl)amino]ethyl N-[5-(methylamino)-6-oxoheptyl]carbamate
CID 166919300

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate?
The IUPAC name of 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate (CID 129100124) is 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate.
What is the SMILES notation for 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate?
The canonical SMILES for 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate is CN(O)CCOC(=O)C(CCCCNC(=O)OCCSC(C)(C)SCCOC(=O)NCCCCC(N=C=O)C(=O)OCCN=C=O)N=C=O.
What is the InChIKey of 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate?
The InChIKey is PIWZDFQHPJLNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O12S2/c1-29(2,48-18-16-46-27(41)31-10-6-4-8-23(33-21-37)25(39)44-14-12-30-20-36)49-19-17-47-28(42)32-11-7-5-9-24(34-22-38)26(40)45-15-13-35(3)43/h23-24,43H,4-19H2,1-3H3,(H,31,41)(H,32,42).
What are the key properties of 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate?
2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate has a molecular weight of 734.85 g/mol, XLogP of 2.13, 28 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate is sourced from PubChem (CID 129100124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).