tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C17H32N4O5 — CID 58789948

IUPACtert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N4O5/c1-12(22)18-10-8-9-11-19-13(20-14(23)25-16(2,3)4)21-15(24)26-17(5,6)7/h8-11H2,1-7H3,(H,18,22)(H2,19,20,21,23,24)
InChIKeyRUKBJMONVRGMJG-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 58789948) has the molecular formula C17H32N4O5 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID58789948
Molecular FormulaC17H32N4O5
Molecular Weight372.47 g/mol
Exact Mass372.24
IUPAC Nametert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N4O5/c1-12(22)18-10-8-9-11-19-13(20-14(23)25-16(2,3)4)21-15(24)26-17(5,6)7/h8-11H2,1-7H3,(H,18,22)(H2,19,20,21,23,24)
InChIKeyRUKBJMONVRGMJG-UHFFFAOYSA-N
XLogP2.31
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 58789948) is tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is RUKBJMONVRGMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5/c1-12(22)18-10-8-9-11-19-13(20-14(23)25-16(2,3)4)21-15(24)26-17(5,6)7/h8-11H2,1-7H3,(H,18,22)(H2,19,20,21,23,24).
What are the key properties of tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 58789948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).