tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

C35H67N5O9 — CID 11158304

IUPACtert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
SMILESCC(=O)NCCCN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H67N5O9/c1-27(41)36-19-16-23-40(31(45)49-35(11,12)13)26-18-25-39(30(44)48-34(8,9)10)22-15-14-21-38(29(43)47-33(5,6)7)24-17-20-37-28(42)46-32(2,3)4/h14-26H2,1-13H3,(H,36,41)(H,37,42)
InChIKeyMRLQXMJDHPBKJN-UHFFFAOYSA-N
MW701.95 g/mol
LogP6.31
Rot. Bonds17

About tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (PubChem CID 11158304) has the molecular formula C35H67N5O9 and a molecular weight of 701.95 g/mol. Its IUPAC name is tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
PubChem CID11158304
Molecular FormulaC35H67N5O9
Molecular Weight701.95 g/mol
Exact Mass701.49
IUPAC Nametert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
SMILESCC(=O)NCCCN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H67N5O9/c1-27(41)36-19-16-23-40(31(45)49-35(11,12)13)26-18-25-39(30(44)48-34(8,9)10)22-15-14-21-38(29(43)47-33(5,6)7)24-17-20-37-28(42)46-32(2,3)4/h14-26H2,1-13H3,(H,36,41)(H,37,42)
InChIKeyMRLQXMJDHPBKJN-UHFFFAOYSA-N
XLogP6.31
TPSA156.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.95
LogP ≤ 56.31
H-Bond Donors ≤ 52
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-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (CID 11158304) is tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is CC(=O)NCCCN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=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-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?
The InChIKey is MRLQXMJDHPBKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N5O9/c1-27(41)36-19-16-23-40(31(45)49-35(11,12)13)26-18-25-39(30(44)48-34(8,9)10)22-15-14-21-38(29(43)47-33(5,6)7)24-17-20-37-28(42)46-32(2,3)4/h14-26H2,1-13H3,(H,36,41)(H,37,42).
What are the key properties of tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?
tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate has a molecular weight of 701.95 g/mol, XLogP of 6.31, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-acetamidopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 11158304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).