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

C39H78N12O10 — CID 159469168

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

tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide (PubChem CID 159469168) has the molecular formula C39H78N12O10 and a molecular weight of 875.13 g/mol. Its IUPAC name is tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide.

Molecular Properties

• Compound Name: tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide
• PubChem CID: 159469168
• Molecular Formula: C39H78N12O10
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.60
• IUPAC Name: tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide
• SMILES: CC(=O)NCCCCN=C(N)N.CC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H32N4O5.C15H30N4O4.C7H16N4O/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;1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6;1-6(12)10-4-2-3-5-11-7(8)9/h8-11H2,1-7H3,(H,18,22)(H2,19,20,21,23,24);7-10,16H2,1-6H3,(H2,17,18,19,20,21);2-5H2,1H3,(H,10,12)(H4,8,9,11)
• InChIKey: LVORTOFLXYOVKY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 326.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide?

The IUPAC name of tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide (CID 159469168) is tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide.

What is the SMILES notation for tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide?

The canonical SMILES for tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide is CC(=O)NCCCCN=C(N)N.CC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NCCCCN)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;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide?

The InChIKey is LVORTOFLXYOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5.C15H30N4O4.C7H16N4O/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;1-14(2,3)22-12(20)18-11(17-10-8-7-9-16)19-13(21)23-15(4,5)6;1-6(12)10-4-2-3-5-11-7(8)9/h8-11H2,1-7H3,(H,18,22)(H2,19,20,21,23,24);7-10,16H2,1-6H3,(H2,17,18,19,20,21);2-5H2,1H3,(H,10,12)(H4,8,9,11).

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-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide?

tert-butyl N-[N'-(4-acetamidobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide has a molecular weight of 875.13 g/mol, XLogP of 3.61, 14 rotatable bonds, 9 hydrogen bond donors, and 14 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;tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;N-[4-(diaminomethylideneamino)butyl]acetamide is sourced from PubChem (CID 159469168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).