tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C32H62N4O9 — CID 11966693

IUPACtert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CC(CCCCCO)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H62N4O9/c1-29(2,3)42-25(38)33-17-19-35(27(40)44-31(7,8)9)22-24(16-14-13-15-21-37)23-36(28(41)45-32(10,11)12)20-18-34-26(39)43-30(4,5)6/h24,37H,13-23H2,1-12H3,(H,33,38)(H,34,39)
InChIKeyKKHBISMPIBLMGX-UHFFFAOYSA-N
MW646.87 g/mol
LogP5.68
Rot. Bonds15

About tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 11966693) has the molecular formula C32H62N4O9 and a molecular weight of 646.87 g/mol. Its IUPAC name is tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID11966693
Molecular FormulaC32H62N4O9
Molecular Weight646.87 g/mol
Exact Mass646.45
IUPAC Nametert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CC(CCCCCO)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H62N4O9/c1-29(2,3)42-25(38)33-17-19-35(27(40)44-31(7,8)9)22-24(16-14-13-15-21-37)23-36(28(41)45-32(10,11)12)20-18-34-26(39)43-30(4,5)6/h24,37H,13-23H2,1-12H3,(H,33,38)(H,34,39)
InChIKeyKKHBISMPIBLMGX-UHFFFAOYSA-N
XLogP5.68
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate with MolForge

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Related Compounds

[8-hydroxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]decyl] hydrogen carbonate
CID 140531612
tert-butyl N-[2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-8-hydroxyoctyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 86606230
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544
tert-butyl N-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 58903990
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
CID 177165285
tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
CID 59301993
tert-butyl 2-amino-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoate
CID 87552079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 11966693) is tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CC(CCCCCO)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is KKHBISMPIBLMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N4O9/c1-29(2,3)42-25(38)33-17-19-35(27(40)44-31(7,8)9)22-24(16-14-13-15-21-37)23-36(28(41)45-32(10,11)12)20-18-34-26(39)43-30(4,5)6/h24,37H,13-23H2,1-12H3,(H,33,38)(H,34,39).
What are the key properties of tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 646.87 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 11966693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).