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-[2-(diaminomethylideneamino)ethyl]acetamide

C37H74N12O10 — CID 160823610

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-[2-(diaminomethylideneamino)ethyl]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-[2-(diaminomethylideneamino)ethyl]acetamide (PubChem CID 160823610) has the molecular formula C37H74N12O10 and a molecular weight of 847.07 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-[2-(diaminomethylideneamino)ethyl]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-[2-(diaminomethylideneamino)ethyl]acetamide
• PubChem CID: 160823610
• Molecular Formula: C37H74N12O10
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.57
• 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-[2-(diaminomethylideneamino)ethyl]acetamide
• SMILES: CC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(=O)NCCN=C(N)N.CC(C)(C)OC(=O)NC(=NCCCCN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H32N4O5.C15H30N4O4.C5H12N4O/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;1-4(10)8-2-3-9-5(6)7/h8-11H2,1-7H3,(H,18,22)(H2,19,20,21,23,24);7-10,16H2,1-6H3,(H2,17,18,19,20,21);2-3H2,1H3,(H,8,10)(H4,6,7,9)
• InChIKey: SFWDFHOSIYUHOQ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 326.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	2.83
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-[2-(diaminomethylideneamino)ethyl]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-[2-(diaminomethylideneamino)ethyl]acetamide (CID 160823610) 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-[2-(diaminomethylideneamino)ethyl]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-[2-(diaminomethylideneamino)ethyl]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-[2-(diaminomethylideneamino)ethyl]acetamide is CC(=O)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(=O)NCCN=C(N)N.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-[2-(diaminomethylideneamino)ethyl]acetamide?

The InChIKey is SFWDFHOSIYUHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5.C15H30N4O4.C5H12N4O/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;1-4(10)8-2-3-9-5(6)7/h8-11H2,1-7H3,(H,18,22)(H2,19,20,21,23,24);7-10,16H2,1-6H3,(H2,17,18,19,20,21);2-3H2,1H3,(H,8,10)(H4,6,7,9).

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-[2-(diaminomethylideneamino)ethyl]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-[2-(diaminomethylideneamino)ethyl]acetamide has a molecular weight of 847.07 g/mol, XLogP of 2.83, 12 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-[2-(diaminomethylideneamino)ethyl]acetamide is sourced from PubChem (CID 160823610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).