tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

C32H44N2O7 — CID 91196136

IUPACtert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOc1ccc2c3c1OC1C(OC(=O)CCC(=O)NC(C(=O)OC(C)(C)C)C(C)C)C=CC4(CN)CC31C4C(C)C2
InChIInChI=1S/C32H44N2O7/c1-17(2)25(29(37)41-30(4,5)6)34-22(35)10-11-23(36)39-21-12-13-31(16-33)15-32-24-19(14-18(3)27(31)32)8-9-20(38-7)26(24)40-28(21)32/h8-9,12-13,17-18,21,25,27-28H,10-11,14-16,33H2,1-7H3,(H,34,35)
InChIKeyCNAKDWLHESFIGE-UHFFFAOYSA-N
MW568.71 g/mol
LogP3.60
Rot. Bonds9

About tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 91196136) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
PubChem CID91196136
Molecular FormulaC32H44N2O7
Molecular Weight568.71 g/mol
Exact Mass568.31
IUPAC Nametert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOc1ccc2c3c1OC1C(OC(=O)CCC(=O)NC(C(=O)OC(C)(C)C)C(C)C)C=CC4(CN)CC31C4C(C)C2
InChIInChI=1S/C32H44N2O7/c1-17(2)25(29(37)41-30(4,5)6)34-22(35)10-11-23(36)39-21-12-13-31(16-33)15-32-24-19(14-18(3)27(31)32)8-9-20(38-7)26(24)40-28(21)32/h8-9,12-13,17-18,21,25,27-28H,10-11,14-16,33H2,1-7H3,(H,34,35)
InChIKeyCNAKDWLHESFIGE-UHFFFAOYSA-N
XLogP3.60
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 46931637
(2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 46931529
(2S)-2-[[4-[[(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 46931636
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (2S)-2-acetamido-3-methylbutanoate
CID 58235513
(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571280
tert-butyl (2S)-2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 59571289
(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571294
2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571298
tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 59571304
2-[[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571319
2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571347
(2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 91196136) is tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is COc1ccc2c3c1OC1C(OC(=O)CCC(=O)NC(C(=O)OC(C)(C)C)C(C)C)C=CC4(CN)CC31C4C(C)C2.
What is the InChIKey of tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
The InChIKey is CNAKDWLHESFIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-17(2)25(29(37)41-30(4,5)6)34-22(35)10-11-23(36)39-21-12-13-31(16-33)15-32-24-19(14-18(3)27(31)32)8-9-20(38-7)26(24)40-28(21)32/h8-9,12-13,17-18,21,25,27-28H,10-11,14-16,33H2,1-7H3,(H,34,35).
What are the key properties of tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?
tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 568.71 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[15-(aminomethyl)-8-methoxy-3-methyl-10-oxapentacyclo[7.7.1.01,11.02,15.05,17]heptadeca-5(17),6,8,13-tetraen-12-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91196136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).