(2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide

C34H40N4O4 — CID 10281429

IUPAC(2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C34H40N4O4/c1-24-19-27(32(39)37-18-10-9-14-26-13-7-8-15-30(26)37)16-17-28(24)21-35-34(41)38-22-29(20-31(38)33(40)36(2)3)42-23-25-11-5-4-6-12-25/h4-8,11-13,15-17,19,29,31H,9-10,14,18,20-23H2,1-3H3,(H,35,41)/t29-,31+/m1/s1
InChIKeyULTFFZFLGBBBSP-VEEOACQBSA-N
MW568.72 g/mol
LogP4.94
Rot. Bonds7

About (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide

(2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide (PubChem CID 10281429) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide
PubChem CID10281429
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name(2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C34H40N4O4/c1-24-19-27(32(39)37-18-10-9-14-26-13-7-8-15-30(26)37)16-17-28(24)21-35-34(41)38-22-29(20-31(38)33(40)36(2)3)42-23-25-11-5-4-6-12-25/h4-8,11-13,15-17,19,29,31H,9-10,14,18,20-23H2,1-3H3,(H,35,41)/t29-,31+/m1/s1
InChIKeyULTFFZFLGBBBSP-VEEOACQBSA-N
XLogP4.94
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide (CID 10281429) is (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N(C)C.
What is the InChIKey of (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is ULTFFZFLGBBBSP-VEEOACQBSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-24-19-27(32(39)37-18-10-9-14-26-13-7-8-15-30(26)37)16-17-28(24)21-35-34(41)38-22-29(20-31(38)33(40)36(2)3)42-23-25-11-5-4-6-12-25/h4-8,11-13,15-17,19,29,31H,9-10,14,18,20-23H2,1-3H3,(H,35,41)/t29-,31+/m1/s1.
What are the key properties of (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide?
(2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 568.72 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-4-phenylmethoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10281429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).