2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid

C23H35N3O6 — CID 87838235

IUPAC2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
SMILES[H]/N=C(/N(OC(=O)CCCc1ccccc1)C(=O)OCCCC)N(C)C(CCCC)C(=O)O
InChIInChI=1S/C23H35N3O6/c1-4-6-15-19(21(28)29)25(3)22(24)26(23(30)31-17-7-5-2)32-20(27)16-11-14-18-12-9-8-10-13-18/h8-10,12-13,19,24H,4-7,11,14-17H2,1-3H3,(H,28,29)/b24-22+
InChIKeyPCKMAWCDNOGFFR-ZNTNEXAZSA-N
MW449.55 g/mol
LogP4.22
Rot. Bonds12

About 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid

2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid (PubChem CID 87838235) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
PubChem CID87838235
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
SMILES[H]/N=C(/N(OC(=O)CCCc1ccccc1)C(=O)OCCCC)N(C)C(CCCC)C(=O)O
InChIInChI=1S/C23H35N3O6/c1-4-6-15-19(21(28)29)25(3)22(24)26(23(30)31-17-7-5-2)32-20(27)16-11-14-18-12-9-8-10-13-18/h8-10,12-13,19,24H,4-7,11,14-17H2,1-3H3,(H,28,29)/b24-22+
InChIKeyPCKMAWCDNOGFFR-ZNTNEXAZSA-N
XLogP4.22
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid?
The IUPAC name of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid (CID 87838235) is 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid.
What is the SMILES notation for 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid?
The canonical SMILES for 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid is [H]/N=C(/N(OC(=O)CCCc1ccccc1)C(=O)OCCCC)N(C)C(CCCC)C(=O)O.
What is the InChIKey of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid?
The InChIKey is PCKMAWCDNOGFFR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-4-6-15-19(21(28)29)25(3)22(24)26(23(30)31-17-7-5-2)32-20(27)16-11-14-18-12-9-8-10-13-18/h8-10,12-13,19,24H,4-7,11,14-17H2,1-3H3,(H,28,29)/b24-22+.
What are the key properties of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid?
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid is sourced from PubChem (CID 87838235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).