6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid

C35H52N6O10 — CID 91162551

IUPAC6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
SMILESCC(C)(O)C(=O)c1ccc(COC(=O)NCCCCCCn2c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCNC(=O)O)c2=O)cc1
InChIInChI=1S/C35H52N6O10/c1-35(2,50)29(43)28-17-15-27(16-18-28)25-51-31(46)38-21-11-5-8-14-24-41-33(48)39(22-12-6-3-9-19-36-26-42)32(47)40(34(41)49)23-13-7-4-10-20-37-30(44)45/h15-18,37,50H,3-14,19-25H2,1-2H3,(H,38,46)(H,44,45)
InChIKeyLZOJNYRSUAUZJG-UHFFFAOYSA-N
MW716.83 g/mol
LogP3.34
Rot. Bonds25

About 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid

6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid (PubChem CID 91162551) has the molecular formula C35H52N6O10 and a molecular weight of 716.83 g/mol. Its IUPAC name is 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
PubChem CID91162551
Molecular FormulaC35H52N6O10
Molecular Weight716.83 g/mol
Exact Mass716.37
IUPAC Name6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
SMILESCC(C)(O)C(=O)c1ccc(COC(=O)NCCCCCCn2c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCNC(=O)O)c2=O)cc1
InChIInChI=1S/C35H52N6O10/c1-35(2,50)29(43)28-17-15-27(16-18-28)25-51-31(46)38-21-11-5-8-14-24-41-33(48)39(22-12-6-3-9-19-36-26-42)32(47)40(34(41)49)23-13-7-4-10-20-37-30(44)45/h15-18,37,50H,3-14,19-25H2,1-2H3,(H,38,46)(H,44,45)
InChIKeyLZOJNYRSUAUZJG-UHFFFAOYSA-N
XLogP3.34
TPSA220.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)
CID 158777290
4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate
CID 90442034
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
The IUPAC name of 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid (CID 91162551) is 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid.
What is the SMILES notation for 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
The canonical SMILES for 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid is CC(C)(O)C(=O)c1ccc(COC(=O)NCCCCCCn2c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCNC(=O)O)c2=O)cc1.
What is the InChIKey of 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
The InChIKey is LZOJNYRSUAUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N6O10/c1-35(2,50)29(43)28-17-15-27(16-18-28)25-51-31(46)38-21-11-5-8-14-24-41-33(48)39(22-12-6-3-9-19-36-26-42)32(47)40(34(41)49)23-13-7-4-10-20-37-30(44)45/h15-18,37,50H,3-14,19-25H2,1-2H3,(H,38,46)(H,44,45).
What are the key properties of 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid?
6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid has a molecular weight of 716.83 g/mol, XLogP of 3.34, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid is sourced from PubChem (CID 91162551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).