1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea

C17H39N13O3 — CID 142056383

About 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea

1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea (PubChem CID 142056383) has the molecular formula C17H39N13O3 and a molecular weight of 473.59 g/mol. Its IUPAC name is 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea.

Molecular Properties

• Compound Name: 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea
• PubChem CID: 142056383
• Molecular Formula: C17H39N13O3
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.33
• IUPAC Name: 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea
• SMILES: NCC(CCCN=C(N)N)NC(=O)NCCNC(=O)NCC(CCCN=C(N)N)NC(N)=O
• InChI: InChI=1S/C17H39N13O3/c18-9-11(3-1-5-24-13(19)20)30-17(33)27-8-7-26-16(32)28-10-12(29-15(23)31)4-2-6-25-14(21)22/h11-12H,1-10,18H2,(H4,19,20,24)(H4,21,22,25)(H3,23,29,31)(H2,26,28,32)(H2,27,30,33)
• InChIKey: WDGPPDSDDWNQTO-UHFFFAOYSA-N
• XLogP: -3.94
• TPSA: 292.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea?

The IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea (CID 142056383) is 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea.

What is the SMILES notation for 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea?

The canonical SMILES for 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea is NCC(CCCN=C(N)N)NC(=O)NCCNC(=O)NCC(CCCN=C(N)N)NC(N)=O.

What is the InChIKey of 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea?

The InChIKey is WDGPPDSDDWNQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N13O3/c18-9-11(3-1-5-24-13(19)20)30-17(33)27-8-7-26-16(32)28-10-12(29-15(23)31)4-2-6-25-14(21)22/h11-12H,1-10,18H2,(H4,19,20,24)(H4,21,22,25)(H3,23,29,31)(H2,26,28,32)(H2,27,30,33).

What are the key properties of 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea?

1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea has a molecular weight of 473.59 g/mol, XLogP of -3.94, 16 rotatable bonds, 11 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-amino-5-(diaminomethylideneamino)pentan-2-yl]-3-[2-[[2-(carbamoylamino)-5-(diaminomethylideneamino)pentyl]carbamoylamino]ethyl]urea is sourced from PubChem (CID 142056383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).