methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate

C22H37N3O4 — CID 134852925

IUPACmethyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate
SMILES[C-]#[N+]CCCCCC(=O)NCCCCCNC(=O)CC1(CC(=O)OC)CCCC1
InChIInChI=1S/C22H37N3O4/c1-23-14-8-3-5-11-19(26)24-15-9-4-10-16-25-20(27)17-22(12-6-7-13-22)18-21(28)29-2/h3-18H2,2H3,(H,24,26)(H,25,27)
InChIKeyRQCONPPHJNQYQS-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.38
Rot. Bonds15

About methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate

methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate (PubChem CID 134852925) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate
PubChem CID134852925
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Namemethyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate
SMILES[C-]#[N+]CCCCCC(=O)NCCCCCNC(=O)CC1(CC(=O)OC)CCCC1
InChIInChI=1S/C22H37N3O4/c1-23-14-8-3-5-11-19(26)24-15-9-4-10-16-25-20(27)17-22(12-6-7-13-22)18-21(28)29-2/h3-18H2,2H3,(H,24,26)(H,25,27)
InChIKeyRQCONPPHJNQYQS-UHFFFAOYSA-N
XLogP3.38
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(Heptylcarbamoyl)cyclopentyl]methyl]-4-methoxybutanoic acid
CID 10268907
Methyl 5-[3-(6-isocyanohexanoylamino)propylamino]-3,3-dimethyl-5-oxopentanoate
CID 134853093
Methyl 5-[10-(6-isocyanohexanoylamino)decylamino]-3-methyl-5-oxopentanoate
CID 134853529
2-[1-[2-(5-Aminopentylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 134863040
2-[1-[2-(3-Methoxypropylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 4377347
2-[1-[2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 4387871
{1-[2-Oxo-2-(propylamino)ethyl]cyclopentyl}acetic acid
CID 4387875
2-[1-[2-[2-[[2-[1-(Carboxylatomethyl)cyclopentyl]acetyl]amino]ethylamino]-2-oxoethyl]cyclopentyl]acetate
CID 7124061
2-[1-[2-(Ethylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 4501013
4-Methoxy-2-[[1-(octylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 10291759
2-Ethyl-7-methoxy-4,6-dimethyl-7-oxo-4-[3-(trimethylazaniumyl)propylcarbamoyl]heptanoate
CID 22886695
3-[[4-Carboxy-2-(3-methoxy-2-methyl-3-oxopropyl)-2-methylhexanoyl]amino]propyl-trimethylazanium
CID 22886696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate (CID 134852925) is methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate is [C-]#[N+]CCCCCC(=O)NCCCCCNC(=O)CC1(CC(=O)OC)CCCC1.
What is the InChIKey of methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate?
The InChIKey is RQCONPPHJNQYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-23-14-8-3-5-11-19(26)24-15-9-4-10-16-25-20(27)17-22(12-6-7-13-22)18-21(28)29-2/h3-18H2,2H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate?
methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 407.56 g/mol, XLogP of 3.38, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[5-(6-isocyanohexanoylamino)pentylamino]-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 134852925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).