methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate

C26H38F2N4O8 — CID 10816919

IUPACmethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C26H38F2N4O8/c1-24(2,3)39-21(34)30-20(31-22(35)40-25(4,5)6)29-15-11-14-26(18(27)28,19(33)37-7)32-23(36)38-16-17-12-9-8-10-13-17/h8-10,12-13,18H,11,14-16H2,1-7H3,(H,32,36)(H2,29,30,31,34,35)
InChIKeyHNAIPMCPHXVEIW-UHFFFAOYSA-N
MW572.61 g/mol
LogP4.28
Rot. Bonds9

About methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate

methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10816919) has the molecular formula C26H38F2N4O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10816919
Molecular FormulaC26H38F2N4O8
Molecular Weight572.61 g/mol
Exact Mass572.27
IUPAC Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C26H38F2N4O8/c1-24(2,3)39-21(34)30-20(31-22(35)40-25(4,5)6)29-15-11-14-26(18(27)28,19(33)37-7)32-23(36)38-16-17-12-9-8-10-13-17/h8-10,12-13,18H,11,14-16H2,1-7H3,(H,32,36)(H2,29,30,31,34,35)
InChIKeyHNAIPMCPHXVEIW-UHFFFAOYSA-N
XLogP4.28
TPSA153.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 12012207
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 167527436
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135404284
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
benzyl (2S)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl-methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 91567472
[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 169006916
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate (CID 10816919) is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(NC(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is HNAIPMCPHXVEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N4O8/c1-24(2,3)39-21(34)30-20(31-22(35)40-25(4,5)6)29-15-11-14-26(18(27)28,19(33)37-7)32-23(36)38-16-17-12-9-8-10-13-17/h8-10,12-13,18H,11,14-16H2,1-7H3,(H,32,36)(H2,29,30,31,34,35).
What are the key properties of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate?
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 572.61 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(difluoromethyl)-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10816919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).