benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate

C27H36N4O6 — CID 158750770

IUPACbenzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C27H36N4O6/c1-18(2)24(31-27(36)37-17-20-7-4-3-5-8-20)23(33)15-21(9-6-14-29-26(28)35)25(34)30-22-12-10-19(16-32)11-13-22/h3-5,7-8,10-13,18,21,24,32H,6,9,14-17H2,1-2H3,(H,30,34)(H,31,36)(H3,28,29,35)
InChIKeyNWIPQFJUJVWSJE-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.09
Rot. Bonds14

About benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate

benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate (PubChem CID 158750770) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
PubChem CID158750770
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Namebenzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C27H36N4O6/c1-18(2)24(31-27(36)37-17-20-7-4-3-5-8-20)23(33)15-21(9-6-14-29-26(28)35)25(34)30-22-12-10-19(16-32)11-13-22/h3-5,7-8,10-13,18,21,24,32H,6,9,14-17H2,1-2H3,(H,30,34)(H,31,36)(H3,28,29,35)
InChIKeyNWIPQFJUJVWSJE-UHFFFAOYSA-N
XLogP3.09
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
methyl (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoate
CID 165007276
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147351584
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methyl deuterioformate
CID 147154379

Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
The IUPAC name of benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate (CID 158750770) is benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
The canonical SMILES for benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
The InChIKey is NWIPQFJUJVWSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-18(2)24(31-27(36)37-17-20-7-4-3-5-8-20)23(33)15-21(9-6-14-29-26(28)35)25(34)30-22-12-10-19(16-32)11-13-22/h3-5,7-8,10-13,18,21,24,32H,6,9,14-17H2,1-2H3,(H,30,34)(H,31,36)(H3,28,29,35).
What are the key properties of benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate?
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 3.09, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate is sourced from PubChem (CID 158750770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).