[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C43H47N3O7 — CID 135072831

IUPAC[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=CCCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(Cc3ccc(OC)cc3)[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]23C=C[C@H]1O3)c1ccccc1
InChIInChI=1S/C43H47N3O7/c1-6-8-19-35(47)44(4)29(3)38(32-17-13-10-14-18-32)52-42(50)36-34-24-25-43(53-34)37(36)40(48)46(28-31-20-22-33(51-5)23-21-31)39(43)41(49)45(26-7-2)27-30-15-11-9-12-16-30/h6-7,9-18,20-25,29,34,36-39H,1-2,8,19,26-28H2,3-5H3/t29-,34-,36+,37+,38+,39-,43+/m1/s1
InChIKeyNHJYIZNPJKVUEY-PBZZFPCKSA-N
MW717.86 g/mol
LogP5.66
Rot. Bonds16

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 135072831) has the molecular formula C43H47N3O7 and a molecular weight of 717.86 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID135072831
Molecular FormulaC43H47N3O7
Molecular Weight717.86 g/mol
Exact Mass717.34
IUPAC Name[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=CCCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(Cc3ccc(OC)cc3)[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]23C=C[C@H]1O3)c1ccccc1
InChIInChI=1S/C43H47N3O7/c1-6-8-19-35(47)44(4)29(3)38(32-17-13-10-14-18-32)52-42(50)36-34-24-25-43(53-34)37(36)40(48)46(28-31-20-22-33(51-5)23-21-31)39(43)41(49)45(26-7-2)27-30-15-11-9-12-16-30/h6-7,9-18,20-25,29,34,36-39H,1-2,8,19,26-28H2,3-5H3/t29-,34-,36+,37+,38+,39-,43+/m1/s1
InChIKeyNHJYIZNPJKVUEY-PBZZFPCKSA-N
XLogP5.66
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.86
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

Methyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 648660
3-Allyl-7-methyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 647268
3-Cyclopropyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 654448
2-Methylpropyl 2-[1-(4-methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5141879
(3aS,6R,7aR)-propyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389853
2-[1-(4-Methoxyphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 655812
4-Oxo-3-prop-2-ynyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 651750
3-Allyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 653332
3-[(4-Methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5307489
(3aS,6R,7aR)-ethyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389700
(3aS,6R,7aR)-butyl 2-(1-(4-methoxyphenyl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389831
3-(2-Methoxy-ethyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 650143

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 135072831) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C=CCCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(Cc3ccc(OC)cc3)[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]23C=C[C@H]1O3)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is NHJYIZNPJKVUEY-PBZZFPCKSA-N. The full InChI is InChI=1S/C43H47N3O7/c1-6-8-19-35(47)44(4)29(3)38(32-17-13-10-14-18-32)52-42(50)36-34-24-25-43(53-34)37(36)40(48)46(28-31-20-22-33(51-5)23-21-31)39(43)41(49)45(26-7-2)27-30-15-11-9-12-16-30/h6-7,9-18,20-25,29,34,36-39H,1-2,8,19,26-28H2,3-5H3/t29-,34-,36+,37+,38+,39-,43+/m1/s1.
What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 717.86 g/mol, XLogP of 5.66, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 135072831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).