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

C31H42N4O5 — CID 85090477

IUPACbenzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIInChI=1S/C31H42N4O5/c1-4-25(28(36)30(38)32-17-11-19-35-18-10-15-24-14-8-9-16-27(24)35)33-29(37)26(20-22(2)3)34-31(39)40-21-23-12-6-5-7-13-23/h5-9,12-14,16,22,25-26H,4,10-11,15,17-21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyYVMYGKAQQWIQNK-UHFFFAOYSA-N
MW550.70 g/mol
LogP3.75
Rot. Bonds14

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

benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 85090477) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID85090477
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Namebenzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21
InChIInChI=1S/C31H42N4O5/c1-4-25(28(36)30(38)32-17-11-19-35-18-10-15-24-14-8-9-16-27(24)35)33-29(37)26(20-22(2)3)34-31(39)40-21-23-12-6-5-7-13-23/h5-9,12-14,16,22,25-26H,4,10-11,15,17-21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyYVMYGKAQQWIQNK-UHFFFAOYSA-N
XLogP3.75
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 53.75
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 85090477) is benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCc2ccccc21.
What is the InChIKey of benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YVMYGKAQQWIQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-4-25(28(36)30(38)32-17-11-19-35-18-10-15-24-14-8-9-16-27(24)35)33-29(37)26(20-22(2)3)34-31(39)40-21-23-12-6-5-7-13-23/h5-9,12-14,16,22,25-26H,4,10-11,15,17-21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39).
What are the key properties of benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 550.70 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[1-[3-(3,4-dihydro-2H-quinolin-1-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 85090477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).