tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C21H41N5O5 — CID 19000060

IUPACtert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H41N5O5/c1-20(2,3)30-18(28)25-17(26-19(29)31-21(4,5)6)24-14-12-10-8-7-9-11-13-23-16(27)15-22/h7-15,22H2,1-6H3,(H,23,27)(H2,24,25,26,28,29)
InChIKeyDSOALAHVQIODAB-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.81
Rot. Bonds10

About tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 19000060) has the molecular formula C21H41N5O5 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID19000060
Molecular FormulaC21H41N5O5
Molecular Weight443.59 g/mol
Exact Mass443.31
IUPAC Nametert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H41N5O5/c1-20(2,3)30-18(28)25-17(26-19(29)31-21(4,5)6)24-14-12-10-8-7-9-11-13-23-16(27)15-22/h7-15,22H2,1-6H3,(H,23,27)(H2,24,25,26,28,29)
InChIKeyDSOALAHVQIODAB-UHFFFAOYSA-N
XLogP2.81
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 19000060) is tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is DSOALAHVQIODAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O5/c1-20(2,3)30-18(28)25-17(26-19(29)31-21(4,5)6)24-14-12-10-8-7-9-11-13-23-16(27)15-22/h7-15,22H2,1-6H3,(H,23,27)(H2,24,25,26,28,29).
What are the key properties of tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[8-[(2-aminoacetyl)amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 19000060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).