acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane

C34H59N5O6 — CID 145413255

IUPACacetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane
SMILESC#C.CCC.CCC(C)CC(=O)NCCCCCC(N)=O.CCCCCC(=O)NC(Cc1ccc(OC(=O)CN)cc1)C(N)=O
InChIInChI=1S/C17H25N3O4.C12H24N2O2.C3H8.C2H2/c1-2-3-4-5-15(21)20-14(17(19)23)10-12-6-8-13(9-7-12)24-16(22)11-18;1-3-10(2)9-12(16)14-8-6-4-5-7-11(13)15;1-3-2;1-2/h6-9,14H,2-5,10-11,18H2,1H3,(H2,19,23)(H,20,21);10H,3-9H2,1-2H3,(H2,13,15)(H,14,16);3H2,1-2H3;1-2H
InChIKeySXRSUXDNDMILQD-UHFFFAOYSA-N
MW633.88 g/mol
LogP3.89
Rot. Bonds19

About acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane

acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane (PubChem CID 145413255) has the molecular formula C34H59N5O6 and a molecular weight of 633.88 g/mol. Its IUPAC name is acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane.

Molecular Properties

Compound Nameacetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane
PubChem CID145413255
Molecular FormulaC34H59N5O6
Molecular Weight633.88 g/mol
Exact Mass633.45
IUPAC Nameacetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane
SMILESC#C.CCC.CCC(C)CC(=O)NCCCCCC(N)=O.CCCCCC(=O)NC(Cc1ccc(OC(=O)CN)cc1)C(N)=O
InChIInChI=1S/C17H25N3O4.C12H24N2O2.C3H8.C2H2/c1-2-3-4-5-15(21)20-14(17(19)23)10-12-6-8-13(9-7-12)24-16(22)11-18;1-3-10(2)9-12(16)14-8-6-4-5-7-11(13)15;1-3-2;1-2/h6-9,14H,2-5,10-11,18H2,1H3,(H2,19,23)(H,20,21);10H,3-9H2,1-2H3,(H2,13,15)(H,14,16);3H2,1-2H3;1-2H
InChIKeySXRSUXDNDMILQD-UHFFFAOYSA-N
XLogP3.89
TPSA196.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.88
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane?
The IUPAC name of acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane (CID 145413255) is acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane.
What is the SMILES notation for acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane?
The canonical SMILES for acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane is C#C.CCC.CCC(C)CC(=O)NCCCCCC(N)=O.CCCCCC(=O)NC(Cc1ccc(OC(=O)CN)cc1)C(N)=O.
What is the InChIKey of acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane?
The InChIKey is SXRSUXDNDMILQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4.C12H24N2O2.C3H8.C2H2/c1-2-3-4-5-15(21)20-14(17(19)23)10-12-6-8-13(9-7-12)24-16(22)11-18;1-3-10(2)9-12(16)14-8-6-4-5-7-11(13)15;1-3-2;1-2/h6-9,14H,2-5,10-11,18H2,1H3,(H2,19,23)(H,20,21);10H,3-9H2,1-2H3,(H2,13,15)(H,14,16);3H2,1-2H3;1-2H.
What are the key properties of acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane?
acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane has a molecular weight of 633.88 g/mol, XLogP of 3.89, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-aminoacetate;6-(3-methylpentanoylamino)hexanamide;propane is sourced from PubChem (CID 145413255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).