[2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C32H42N2O7 — CID 71056081

IUPAC[2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCN(CC[C@@]12C=C[C@H](O)C[C@@H]1Oc1c(OC)cccc12)COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H42N2O7/c1-6-34(18-17-32-16-15-23(35)20-27(32)40-28-24(32)13-10-14-26(28)38-5)21-39-29(36)25(19-22-11-8-7-9-12-22)33-30(37)41-31(2,3)4/h7-16,23,25,27,35H,6,17-21H2,1-5H3,(H,33,37)/t23-,25?,27-,32+/m0/s1
InChIKeyMYIUTYAJTVAZIN-MGBUMFHPSA-N
MW566.70 g/mol
LogP4.36
Rot. Bonds11

About [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 71056081) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID71056081
Molecular FormulaC32H42N2O7
Molecular Weight566.70 g/mol
Exact Mass566.30
IUPAC Name[2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCN(CC[C@@]12C=C[C@H](O)C[C@@H]1Oc1c(OC)cccc12)COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H42N2O7/c1-6-34(18-17-32-16-15-23(35)20-27(32)40-28-24(32)13-10-14-26(28)38-5)21-39-29(36)25(19-22-11-8-7-9-12-22)33-30(37)41-31(2,3)4/h7-16,23,25,27,35H,6,17-21H2,1-5H3,(H,33,37)/t23-,25?,27-,32+/m0/s1
InChIKeyMYIUTYAJTVAZIN-MGBUMFHPSA-N
XLogP4.36
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71056079
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517152
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658

Frequently Asked Questions

What is the IUPAC name of [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 71056081) is [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CCN(CC[C@@]12C=C[C@H](O)C[C@@H]1Oc1c(OC)cccc12)COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is MYIUTYAJTVAZIN-MGBUMFHPSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-6-34(18-17-32-16-15-23(35)20-27(32)40-28-24(32)13-10-14-26(28)38-5)21-39-29(36)25(19-22-11-8-7-9-12-22)33-30(37)41-31(2,3)4/h7-16,23,25,27,35H,6,17-21H2,1-5H3,(H,33,37)/t23-,25?,27-,32+/m0/s1.
What are the key properties of [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 566.70 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 71056081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).