(2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide

C43H59N5O4 — CID 23725281

IUPAC(2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
SMILESCOc1c(CN2C[C@@H](O)C[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C43H59N5O4/c1-27-37-21-32(43(37,2)3)22-38(27)45-42(51)39-23-35(49)26-48(39)24-29-15-12-16-36(40(29)52-8)30-18-31(20-34(19-30)47(6)7)41(50)44-33(25-46(4)5)17-28-13-10-9-11-14-28/h9-16,18-20,27,32-33,35,37-39,49H,17,21-26H2,1-8H3,(H,44,50)(H,45,51)/t27-,32-,33-,35-,37-,38-,39-/m0/s1
InChIKeyASKWTVMQFHFUCO-IDKQXUDXSA-N
MW709.98 g/mol
LogP5.45
Rot. Bonds13

About (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide (PubChem CID 23725281) has the molecular formula C43H59N5O4 and a molecular weight of 709.98 g/mol. Its IUPAC name is (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
PubChem CID23725281
Molecular FormulaC43H59N5O4
Molecular Weight709.98 g/mol
Exact Mass709.46
IUPAC Name(2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
SMILESCOc1c(CN2C[C@@H](O)C[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C43H59N5O4/c1-27-37-21-32(43(37,2)3)22-38(27)45-42(51)39-23-35(49)26-48(39)24-29-15-12-16-36(40(29)52-8)30-18-31(20-34(19-30)47(6)7)41(50)44-33(25-46(4)5)17-28-13-10-9-11-14-28/h9-16,18-20,27,32-33,35,37-39,49H,17,21-26H2,1-8H3,(H,44,50)(H,45,51)/t27-,32-,33-,35-,37-,38-,39-/m0/s1
InChIKeyASKWTVMQFHFUCO-IDKQXUDXSA-N
XLogP5.45
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide (CID 23725281) is (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide is COc1c(CN2C[C@@H](O)C[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.
What is the InChIKey of (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The InChIKey is ASKWTVMQFHFUCO-IDKQXUDXSA-N. The full InChI is InChI=1S/C43H59N5O4/c1-27-37-21-32(43(37,2)3)22-38(27)45-42(51)39-23-35(49)26-48(39)24-29-15-12-16-36(40(29)52-8)30-18-31(20-34(19-30)47(6)7)41(50)44-33(25-46(4)5)17-28-13-10-9-11-14-28/h9-16,18-20,27,32-33,35,37-39,49H,17,21-26H2,1-8H3,(H,44,50)(H,45,51)/t27-,32-,33-,35-,37-,38-,39-/m0/s1.
What are the key properties of (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide has a molecular weight of 709.98 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-hydroxy-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23725281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).