methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate

C38H54N2O8 — CID 58311394

IUPACmethyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)CN(CC=C)C(=O)OCc1ccccc1)C2(C)C)C(=O)OC
InChIInChI=1S/C38H54N2O8/c1-9-11-12-16-19-27(35(44)46-8)21-30(41)33-32-29(38(32,6)7)24-40(33)34(43)28(22-31(42)48-37(3,4)5)23-39(20-10-2)36(45)47-25-26-17-14-13-15-18-26/h9-10,13-15,17-18,27-29,32-33H,1-2,11-12,16,19-25H2,3-8H3/t27-,28+,29+,32+,33-/m1/s1
InChIKeyNWZKSPJAJXFDKJ-QINASRRASA-N
MW666.86 g/mol
LogP6.14
Rot. Bonds18

About methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate

methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (PubChem CID 58311394) has the molecular formula C38H54N2O8 and a molecular weight of 666.86 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
PubChem CID58311394
Molecular FormulaC38H54N2O8
Molecular Weight666.86 g/mol
Exact Mass666.39
IUPAC Namemethyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)CN(CC=C)C(=O)OCc1ccccc1)C2(C)C)C(=O)OC
InChIInChI=1S/C38H54N2O8/c1-9-11-12-16-19-27(35(44)46-8)21-30(41)33-32-29(38(32,6)7)24-40(33)34(43)28(22-31(42)48-37(3,4)5)23-39(20-10-2)36(45)47-25-26-17-14-13-15-18-26/h9-10,13-15,17-18,27-29,32-33H,1-2,11-12,16,19-25H2,3-8H3/t27-,28+,29+,32+,33-/m1/s1
InChIKeyNWZKSPJAJXFDKJ-QINASRRASA-N
XLogP6.14
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate with MolForge

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Related Compounds

methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate
CID 162146550
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate
CID 159834553
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-(8-benzylsulfonyl-3-but-3-enyl-4,5-dioxooctanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263046
benzyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 168917370
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58311058
N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide
CID 161099947
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212702
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 10643364
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The IUPAC name of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (CID 58311394) is methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.
What is the SMILES notation for methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The canonical SMILES for methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is C=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)CN(CC=C)C(=O)OCc1ccccc1)C2(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The InChIKey is NWZKSPJAJXFDKJ-QINASRRASA-N. The full InChI is InChI=1S/C38H54N2O8/c1-9-11-12-16-19-27(35(44)46-8)21-30(41)33-32-29(38(32,6)7)24-40(33)34(43)28(22-31(42)48-37(3,4)5)23-39(20-10-2)36(45)47-25-26-17-14-13-15-18-26/h9-10,13-15,17-18,27-29,32-33H,1-2,11-12,16,19-25H2,3-8H3/t27-,28+,29+,32+,33-/m1/s1.
What are the key properties of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate has a molecular weight of 666.86 g/mol, XLogP of 6.14, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is sourced from PubChem (CID 58311394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).