methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C30H38F2N4O5 — CID 91493985

IUPACmethyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCNC(=O)NCCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)OC)C1(Cc2c(F)cccc2F)CCC1
InChIInChI=1S/C30H38F2N4O5/c1-20(21-11-5-4-6-12-21)35-27(38)26(37)25(15-7-8-18-34-28(39)33-2)36(29(40)41-3)30(16-10-17-30)19-22-23(31)13-9-14-24(22)32/h4-6,9,11-14,20,25H,7-8,10,15-19H2,1-3H3,(H,35,38)(H2,33,34,39)/t20-,25+/m1/s1
InChIKeyIOLMFJWAKMZHFI-NLFFAJNJSA-N
MW572.65 g/mol
LogP4.41
Rot. Bonds13

About methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 91493985) has the molecular formula C30H38F2N4O5 and a molecular weight of 572.65 g/mol. Its IUPAC name is methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID91493985
Molecular FormulaC30H38F2N4O5
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC Namemethyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCNC(=O)NCCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)OC)C1(Cc2c(F)cccc2F)CCC1
InChIInChI=1S/C30H38F2N4O5/c1-20(21-11-5-4-6-12-21)35-27(38)26(37)25(15-7-8-18-34-28(39)33-2)36(29(40)41-3)30(16-10-17-30)19-22-23(31)13-9-14-24(22)32/h4-6,9,11-14,20,25H,7-8,10,15-19H2,1-3H3,(H,35,38)(H2,33,34,39)/t20-,25+/m1/s1
InChIKeyIOLMFJWAKMZHFI-NLFFAJNJSA-N
XLogP4.41
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Related Compounds

(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 69232696
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 69202969
2-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 839132
2-[1-(methylamino)cyclohexyl]-N-[(1S)-1-phenylethyl]acetamide
CID 65242049
2-(1-aminocyclobutyl)-N-(1-phenylethyl)acetamide
CID 79851717
N-octyl-N'-[(1R)-1-phenylethyl]oxamide
CID 124544737
(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91002576
N-[2-(2-fluorophenyl)ethyl]-N'-(1-phenylethyl)propanediamide
CID 108945881
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2435833
methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate
CID 91239704
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 91493985) is methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CNC(=O)NCCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)OC)C1(Cc2c(F)cccc2F)CCC1.
What is the InChIKey of methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is IOLMFJWAKMZHFI-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H38F2N4O5/c1-20(21-11-5-4-6-12-21)35-27(38)26(37)25(15-7-8-18-34-28(39)33-2)36(29(40)41-3)30(16-10-17-30)19-22-23(31)13-9-14-24(22)32/h4-6,9,11-14,20,25H,7-8,10,15-19H2,1-3H3,(H,35,38)(H2,33,34,39)/t20-,25+/m1/s1.
What are the key properties of methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 572.65 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2,6-difluorophenyl)methyl]cyclobutyl]-N-[(3S)-7-(methylcarbamoylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 91493985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).