[2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate

C37H52N4O8 — CID 121263308

IUPAC[2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate
SMILESCC(C)CCNC(=O)OCC1c2cc(NC(=O)CCO)ccc2-c2ccc(NC(=O)CCOC(C)(C)CCOC(C)(C)CCN=C=O)cc21
InChIInChI=1S/C37H52N4O8/c1-25(2)11-16-39-35(46)47-23-32-30-21-26(40-33(44)12-18-42)7-9-28(30)29-10-8-27(22-31(29)32)41-34(45)13-19-48-37(5,6)15-20-49-36(3,4)14-17-38-24-43/h7-10,21-22,25,32,42H,11-20,23H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)
InChIKeyLHBWRYJWSBVHJV-UHFFFAOYSA-N
MW680.84 g/mol
LogP5.93
Rot. Bonds20

About [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate

[2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate (PubChem CID 121263308) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Name[2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate
PubChem CID121263308
Molecular FormulaC37H52N4O8
Molecular Weight680.84 g/mol
Exact Mass680.38
IUPAC Name[2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate
SMILESCC(C)CCNC(=O)OCC1c2cc(NC(=O)CCO)ccc2-c2ccc(NC(=O)CCOC(C)(C)CCOC(C)(C)CCN=C=O)cc21
InChIInChI=1S/C37H52N4O8/c1-25(2)11-16-39-35(46)47-23-32-30-21-26(40-33(44)12-18-42)7-9-28(30)29-10-8-27(22-31(29)32)41-34(45)13-19-48-37(5,6)15-20-49-36(3,4)14-17-38-24-43/h7-10,21-22,25,32,42H,11-20,23H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)
InChIKeyLHBWRYJWSBVHJV-UHFFFAOYSA-N
XLogP5.93
TPSA164.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate?
The IUPAC name of [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate (CID 121263308) is [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate.
What is the SMILES notation for [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate?
The canonical SMILES for [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate is CC(C)CCNC(=O)OCC1c2cc(NC(=O)CCO)ccc2-c2ccc(NC(=O)CCOC(C)(C)CCOC(C)(C)CCN=C=O)cc21.
What is the InChIKey of [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate?
The InChIKey is LHBWRYJWSBVHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O8/c1-25(2)11-16-39-35(46)47-23-32-30-21-26(40-33(44)12-18-42)7-9-28(30)29-10-8-27(22-31(29)32)41-34(45)13-19-48-37(5,6)15-20-49-36(3,4)14-17-38-24-43/h7-10,21-22,25,32,42H,11-20,23H2,1-6H3,(H,39,46)(H,40,44)(H,41,45).
What are the key properties of [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate?
[2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate has a molecular weight of 680.84 g/mol, XLogP of 5.93, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxypropanoylamino)-7-[3-[4-(4-isocyanato-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropanoylamino]-9H-fluoren-9-yl]methyl N-(3-methylbutyl)carbamate is sourced from PubChem (CID 121263308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).