6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane

C48H86N6 — CID 143352041

IUPAC6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane
SMILESC#CCCC(NC(=C)C1C[C@@H](C)CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)CC)C1(C)CCCCCC1)C(=C)C(=C)NCCC.CCC
InChIInChI=1S/C45H78N6.C3H8/c1-16-19-24-40(35(8)36(9)46-29-17-2)48-37(10)41-30-33(6)31-51(41)38(11)43(45(15)27-22-20-21-23-28-45)50-39(12)49-42(44(13,14)18-3)26-25-34(7)47-32(4)5;1-3-2/h1,32-33,40-43,46-50H,7-12,17-31H2,2-6,13-15H3;3H2,1-2H3/t33-,40?,41?,42?,43?;/m1./s1
InChIKeyKMSUJFGBHSMYDQ-AKXZJTHRSA-N
MW747.26 g/mol
LogP11.06
Rot. Bonds24

About 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane

6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane (PubChem CID 143352041) has the molecular formula C48H86N6 and a molecular weight of 747.26 g/mol. Its IUPAC name is 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane.

Molecular Properties

Compound Name6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane
PubChem CID143352041
Molecular FormulaC48H86N6
Molecular Weight747.26 g/mol
Exact Mass746.69
IUPAC Name6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane
SMILESC#CCCC(NC(=C)C1C[C@@H](C)CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)CC)C1(C)CCCCCC1)C(=C)C(=C)NCCC.CCC
InChIInChI=1S/C45H78N6.C3H8/c1-16-19-24-40(35(8)36(9)46-29-17-2)48-37(10)41-30-33(6)31-51(41)38(11)43(45(15)27-22-20-21-23-28-45)50-39(12)49-42(44(13,14)18-3)26-25-34(7)47-32(4)5;1-3-2/h1,32-33,40-43,46-50H,7-12,17-31H2,2-6,13-15H3;3H2,1-2H3/t33-,40?,41?,42?,43?;/m1./s1
InChIKeyKMSUJFGBHSMYDQ-AKXZJTHRSA-N
XLogP11.06
TPSA63.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.26
LogP ≤ 511.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane?
The IUPAC name of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane (CID 143352041) is 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane.
What is the SMILES notation for 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane?
The canonical SMILES for 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane is C#CCCC(NC(=C)C1C[C@@H](C)CN1C(=C)C(NC(=C)NC(CCC(=C)NC(C)C)C(C)(C)CC)C1(C)CCCCCC1)C(=C)C(=C)NCCC.CCC.
What is the InChIKey of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane?
The InChIKey is KMSUJFGBHSMYDQ-AKXZJTHRSA-N. The full InChI is InChI=1S/C45H78N6.C3H8/c1-16-19-24-40(35(8)36(9)46-29-17-2)48-37(10)41-30-33(6)31-51(41)38(11)43(45(15)27-22-20-21-23-28-45)50-39(12)49-42(44(13,14)18-3)26-25-34(7)47-32(4)5;1-3-2/h1,32-33,40-43,46-50H,7-12,17-31H2,2-6,13-15H3;3H2,1-2H3/t33-,40?,41?,42?,43?;/m1./s1.
What are the key properties of 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane?
6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane has a molecular weight of 747.26 g/mol, XLogP of 11.06, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-N-[1-[[1-(1-methylcycloheptyl)-2-[(4R)-4-methyl-2-[1-[[3-methylidene-2-(propylamino)oct-1-en-7-yn-4-yl]amino]ethenyl]pyrrolidin-1-yl]prop-2-enyl]amino]ethenyl]-2-N-propan-2-yloct-1-ene-2,5-diamine;propane is sourced from PubChem (CID 143352041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).