tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C19H37N5O5 — CID 10764345

IUPACtert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H37N5O5/c1-18(2,3)28-16(26)23-15(24-17(27)29-19(4,5)6)22-12-10-8-7-9-11-21-14(25)13-20/h7-13,20H2,1-6H3,(H,21,25)(H2,22,23,24,26,27)
InChIKeyWOXKZRRFJUMOJE-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.03
Rot. Bonds8

About tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 10764345) has the molecular formula C19H37N5O5 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID10764345
Molecular FormulaC19H37N5O5
Molecular Weight415.54 g/mol
Exact Mass415.28
IUPAC Nametert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H37N5O5/c1-18(2,3)28-16(26)23-15(24-17(27)29-19(4,5)6)22-12-10-8-7-9-11-21-14(25)13-20/h7-13,20H2,1-6H3,(H,21,25)(H2,22,23,24,26,27)
InChIKeyWOXKZRRFJUMOJE-UHFFFAOYSA-N
XLogP2.03
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.03
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'}

Analyze tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 10764345) is tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is WOXKZRRFJUMOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5/c1-18(2,3)28-16(26)23-15(24-17(27)29-19(4,5)6)22-12-10-8-7-9-11-21-14(25)13-20/h7-13,20H2,1-6H3,(H,21,25)(H2,22,23,24,26,27).
What are the key properties of tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 415.54 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10764345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).