tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C31H60N4O9 — CID 18689617

IUPACtert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCC(CO)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H60N4O9/c1-28(2,3)41-24(37)32-17-14-20-34(26(39)43-30(7,8)9)19-13-16-23(22-36)35(27(40)44-31(10,11)12)21-15-18-33-25(38)42-29(4,5)6/h23,36H,13-22H2,1-12H3,(H,32,37)(H,33,38)
InChIKeyVSQIAZPKHPILMU-UHFFFAOYSA-N
MW632.84 g/mol
LogP5.43
Rot. Bonds14

About tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 18689617) has the molecular formula C31H60N4O9 and a molecular weight of 632.84 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID18689617
Molecular FormulaC31H60N4O9
Molecular Weight632.84 g/mol
Exact Mass632.44
IUPAC Nametert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCC(CO)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H60N4O9/c1-28(2,3)41-24(37)32-17-14-20-34(26(39)43-30(7,8)9)19-13-16-23(22-36)35(27(40)44-31(10,11)12)21-15-18-33-25(38)42-29(4,5)6/h23,36H,13-22H2,1-12H3,(H,32,37)(H,33,38)
InChIKeyVSQIAZPKHPILMU-UHFFFAOYSA-N
XLogP5.43
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 55.43
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 18689617) is tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCC(CO)N(CCCNC(=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-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is VSQIAZPKHPILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N4O9/c1-28(2,3)41-24(37)32-17-14-20-34(26(39)43-30(7,8)9)19-13-16-23(22-36)35(27(40)44-31(10,11)12)21-15-18-33-25(38)42-29(4,5)6/h23,36H,13-22H2,1-12H3,(H,32,37)(H,33,38).
What are the key properties of tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 632.84 g/mol, XLogP of 5.43, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentan-2-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 18689617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).