[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C15H29N5O5 — CID 18934947

IUPAC[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CN)NC(=O)O
InChIInChI=1S/C15H29N5O5/c1-15(2,3)25-14(24)20-12(19-13(22)23)18-9-7-5-4-6-8-17-11(21)10-16/h4-10,16H2,1-3H3,(H,17,21)(H,22,23)(H2,18,19,20,24)
InChIKeyCPAUHKYGCZVVPF-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.77
Rot. Bonds8

About [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 18934947) has the molecular formula C15H29N5O5 and a molecular weight of 359.43 g/mol. Its IUPAC name is [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
PubChem CID18934947
Molecular FormulaC15H29N5O5
Molecular Weight359.43 g/mol
Exact Mass359.22
IUPAC Name[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CN)NC(=O)O
InChIInChI=1S/C15H29N5O5/c1-15(2,3)25-14(24)20-12(19-13(22)23)18-9-7-5-4-6-8-17-11(21)10-16/h4-10,16H2,1-3H3,(H,17,21)(H,22,23)(H2,18,19,20,24)
InChIKeyCPAUHKYGCZVVPF-UHFFFAOYSA-N
XLogP0.77
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.77
H-Bond Donors ≤ 55
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 [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 18934947) is [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)CN)NC(=O)O.
What is the InChIKey of [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The InChIKey is CPAUHKYGCZVVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5/c1-15(2,3)25-14(24)20-12(19-13(22)23)18-9-7-5-4-6-8-17-11(21)10-16/h4-10,16H2,1-3H3,(H,17,21)(H,22,23)(H2,18,19,20,24).
What are the key properties of [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
[N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 359.43 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[6-[(2-aminoacetyl)amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 18934947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).