tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

C33H67N5O6 — CID 57136668

IUPACtert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCCN)CCN(CCN(CCCCCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H67N5O6/c1-31(2,3)42-28(39)36(22-18-14-10-12-16-20-34)24-26-38(30(41)44-33(7,8)9)27-25-37(29(40)43-32(4,5)6)23-19-15-11-13-17-21-35/h10-27,34-35H2,1-9H3
InChIKeySGKSSCZCWODESM-UHFFFAOYSA-N
MW629.93 g/mol
LogP6.52
Rot. Bonds20

About tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (PubChem CID 57136668) has the molecular formula C33H67N5O6 and a molecular weight of 629.93 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
PubChem CID57136668
Molecular FormulaC33H67N5O6
Molecular Weight629.93 g/mol
Exact Mass629.51
IUPAC Nametert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCCN)CCN(CCN(CCCCCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H67N5O6/c1-31(2,3)42-28(39)36(22-18-14-10-12-16-20-34)24-26-38(30(41)44-33(7,8)9)27-25-37(29(40)43-32(4,5)6)23-19-15-11-13-17-21-35/h10-27,34-35H2,1-9H3
InChIKeySGKSSCZCWODESM-UHFFFAOYSA-N
XLogP6.52
TPSA140.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
tert-butyl N-(4-aminobutyl)-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 10995997
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-(3-aminopropyl)-N-[4-(methylamino)butyl]carbamate
CID 134854632
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
CID 102240584
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-(6-aminohexyl)-N-sulfanylcarbamate
CID 167244428
tert-butyl N-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967
tert-butyl N-(3-aminopropyl)-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 11411236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (CID 57136668) is tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCCN)CCN(CCN(CCCCCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The InChIKey is SGKSSCZCWODESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67N5O6/c1-31(2,3)42-28(39)36(22-18-14-10-12-16-20-34)24-26-38(30(41)44-33(7,8)9)27-25-37(29(40)43-32(4,5)6)23-19-15-11-13-17-21-35/h10-27,34-35H2,1-9H3.
What are the key properties of tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate has a molecular weight of 629.93 g/mol, XLogP of 6.52, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 57136668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).