N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide

C15H28N8O5 — CID 91366196

About N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide

N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 91366196) has the molecular formula C15H28N8O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
• PubChem CID: 91366196
• Molecular Formula: C15H28N8O5
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.22
• IUPAC Name: N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
• SMILES: CC(NC(=O)CCC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C15H28N8O5/c1-8(22-11(25)5-4-10(16)24)14(28)21-7-12(26)23-9(13(17)27)3-2-6-20-15(18)19/h8-9H,2-7H2,1H3,(H2,16,24)(H2,17,27)(H,21,28)(H,22,25)(H,23,26)(H4,18,19,20)
• InChIKey: NUKMQAAQUZTLGE-UHFFFAOYSA-N
• XLogP: -4.10
• TPSA: 237.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	7
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 N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

The IUPAC name of N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide (CID 91366196) is N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide.

What is the SMILES notation for N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

The canonical SMILES for N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide is CC(NC(=O)CCC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

The InChIKey is NUKMQAAQUZTLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N8O5/c1-8(22-11(25)5-4-10(16)24)14(28)21-7-12(26)23-9(13(17)27)3-2-6-20-15(18)19/h8-9H,2-7H2,1H3,(H2,16,24)(H2,17,27)(H,21,28)(H,22,25)(H,23,26)(H4,18,19,20).

What are the key properties of N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 400.44 g/mol, XLogP of -4.10, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 91366196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).