heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate

C24H45ClN2O5 — CID 91733898

IUPACheptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)OCCCl
InChIInChI=1S/C24H45ClN2O5/c1-8-9-10-11-12-14-31-23(29)21(17-19(4)5)26(6)22(28)20(16-18(2)3)27(7)24(30)32-15-13-25/h18-21H,8-17H2,1-7H3
InChIKeyNZGJSSGJXYCHGQ-UHFFFAOYSA-N
MW477.09 g/mol
LogP5.09
Rot. Bonds16

About heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate

heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate (PubChem CID 91733898) has the molecular formula C24H45ClN2O5 and a molecular weight of 477.09 g/mol. Its IUPAC name is heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameheptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
PubChem CID91733898
Molecular FormulaC24H45ClN2O5
Molecular Weight477.09 g/mol
Exact Mass476.30
IUPAC Nameheptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)OCCCl
InChIInChI=1S/C24H45ClN2O5/c1-8-9-10-11-12-14-31-23(29)21(17-19(4)5)26(6)22(28)20(16-18(2)3)27(7)24(30)32-15-13-25/h18-21H,8-17H2,1-7H3
InChIKeyNZGJSSGJXYCHGQ-UHFFFAOYSA-N
XLogP5.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.09
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91735657
decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
CID 91729750
nonyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91733215
pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91732236
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 87389517
butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724108
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate?
The IUPAC name of heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate (CID 91733898) is heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate.
What is the SMILES notation for heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate?
The canonical SMILES for heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate is CCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)OCCCl.
What is the InChIKey of heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate?
The InChIKey is NZGJSSGJXYCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45ClN2O5/c1-8-9-10-11-12-14-31-23(29)21(17-19(4)5)26(6)22(28)20(16-18(2)3)27(7)24(30)32-15-13-25/h18-21H,8-17H2,1-7H3.
What are the key properties of heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate?
heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate has a molecular weight of 477.09 g/mol, XLogP of 5.09, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate is sourced from PubChem (CID 91733898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).