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

C41H53N5O5 — CID 59346823

IUPAC(2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
SMILESCOc1c(CN2CCC[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+](=O)[O-])c1
InChIInChI=1S/C41H53N5O5/c1-26-35-22-31(41(35,2)3)23-36(26)43-40(48)37-16-11-17-45(37)24-28-14-10-15-34(38(28)51-6)29-19-30(21-33(20-29)46(49)50)39(47)42-32(25-44(4)5)18-27-12-8-7-9-13-27/h7-10,12-15,19-21,26,31-32,35-37H,11,16-18,22-25H2,1-6H3,(H,42,47)(H,43,48)/t26-,31-,32-,35+,36-,37-/m0/s1
InChIKeyYKBYYQUTYXOTIR-IWQJSZNHSA-N
MW695.91 g/mol
LogP6.32
Rot. Bonds13

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

(2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide (PubChem CID 59346823) has the molecular formula C41H53N5O5 and a molecular weight of 695.91 g/mol. Its IUPAC name is (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
PubChem CID59346823
Molecular FormulaC41H53N5O5
Molecular Weight695.91 g/mol
Exact Mass695.40
IUPAC Name(2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide
SMILESCOc1c(CN2CCC[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+](=O)[O-])c1
InChIInChI=1S/C41H53N5O5/c1-26-35-22-31(41(35,2)3)23-36(26)43-40(48)37-16-11-17-45(37)24-28-14-10-15-34(38(28)51-6)29-19-30(21-33(20-29)46(49)50)39(47)42-32(25-44(4)5)18-27-12-8-7-9-13-27/h7-10,12-15,19-21,26,31-32,35-37H,11,16-18,22-25H2,1-6H3,(H,42,47)(H,43,48)/t26-,31-,32-,35+,36-,37-/m0/s1
InChIKeyYKBYYQUTYXOTIR-IWQJSZNHSA-N
XLogP6.32
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,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)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide (CID 59346823) is (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide is COc1c(CN2CCC[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+](=O)[O-])c1.
What is the InChIKey of (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
The InChIKey is YKBYYQUTYXOTIR-IWQJSZNHSA-N. The full InChI is InChI=1S/C41H53N5O5/c1-26-35-22-31(41(35,2)3)23-36(26)43-40(48)37-16-11-17-45(37)24-28-14-10-15-34(38(28)51-6)29-19-30(21-33(20-29)46(49)50)39(47)42-32(25-44(4)5)18-27-12-8-7-9-13-27/h7-10,12-15,19-21,26,31-32,35-37H,11,16-18,22-25H2,1-6H3,(H,42,47)(H,43,48)/t26-,31-,32-,35+,36-,37-/m0/s1.
What are the key properties of (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide?
(2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide has a molecular weight of 695.91 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59346823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).