benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C36H44N4O5 — CID 122197352

IUPACbenzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIInChI=1S/C36H44N4O5/c1-26(2)23-31(39-36(44)45-25-28-15-7-4-8-16-28)34(42)38-30(24-27-13-5-3-6-14-27)33(41)35(43)37-20-12-22-40-21-11-18-29-17-9-10-19-32(29)40/h3-10,13-17,19,26,30-31H,11-12,18,20-25H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)
InChIKeyJJAOOYMOIBDGJA-UHFFFAOYSA-N
MW612.77 g/mol
LogP4.58
Rot. Bonds15

About benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 122197352) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID122197352
Molecular FormulaC36H44N4O5
Molecular Weight612.77 g/mol
Exact Mass612.33
IUPAC Namebenzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIInChI=1S/C36H44N4O5/c1-26(2)23-31(39-36(44)45-25-28-15-7-4-8-16-28)34(42)38-30(24-27-13-5-3-6-14-27)33(41)35(43)37-20-12-22-40-21-11-18-29-17-9-10-19-32(29)40/h3-10,13-17,19,26,30-31H,11-12,18,20-25H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)
InChIKeyJJAOOYMOIBDGJA-UHFFFAOYSA-N
XLogP4.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 122197352) is benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21.
What is the InChIKey of benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JJAOOYMOIBDGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-26(2)23-31(39-36(44)45-25-28-15-7-4-8-16-28)34(42)38-30(24-27-13-5-3-6-14-27)33(41)35(43)37-20-12-22-40-21-11-18-29-17-9-10-19-32(29)40/h3-10,13-17,19,26,30-31H,11-12,18,20-25H2,1-2H3,(H,37,43)(H,38,42)(H,39,44).
What are the key properties of benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 4.58, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 122197352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).