methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate

C23H32N2O8 — CID 56946438

IUPACmethyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate
SMILESCOC(=O)[C@H](C/C(C)=C/[C@@H](C)OC(N)=O)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O8/c1-15(12-16(2)32-20(24)27)13-18(19(26)30-6)25(22(29)33-23(3,4)5)21(28)31-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3,(H2,24,27)/b15-12+/t16-,18+/m1/s1
InChIKeyWLSRBVANKXKVMY-DEYMUQAISA-N
MW464.52 g/mol
LogP3.92
Rot. Bonds8

About methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate

methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate (PubChem CID 56946438) has the molecular formula C23H32N2O8 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate
PubChem CID56946438
Molecular FormulaC23H32N2O8
Molecular Weight464.52 g/mol
Exact Mass464.22
IUPAC Namemethyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate
SMILESCOC(=O)[C@H](C/C(C)=C/[C@@H](C)OC(N)=O)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O8/c1-15(12-16(2)32-20(24)27)13-18(19(26)30-6)25(22(29)33-23(3,4)5)21(28)31-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3,(H2,24,27)/b15-12+/t16-,18+/m1/s1
InChIKeyWLSRBVANKXKVMY-DEYMUQAISA-N
XLogP3.92
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate
CID 10527668
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 86739206

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate?
The IUPAC name of methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate (CID 56946438) is methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate.
What is the SMILES notation for methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate?
The canonical SMILES for methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate is COC(=O)[C@H](C/C(C)=C/[C@@H](C)OC(N)=O)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate?
The InChIKey is WLSRBVANKXKVMY-DEYMUQAISA-N. The full InChI is InChI=1S/C23H32N2O8/c1-15(12-16(2)32-20(24)27)13-18(19(26)30-6)25(22(29)33-23(3,4)5)21(28)31-14-17-10-8-7-9-11-17/h7-12,16,18H,13-14H2,1-6H3,(H2,24,27)/b15-12+/t16-,18+/m1/s1.
What are the key properties of methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate?
methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate has a molecular weight of 464.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate is sourced from PubChem (CID 56946438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).