(2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide

C27H34N4O4 — CID 25178961

IUPAC(2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide
SMILESCc1cc(C(=O)N2CCCC(O)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIInChI=1S/C27H34N4O4/c1-18-16-19(25(33)30-14-7-11-24(32)21-8-4-5-9-22(21)30)12-13-20(18)17-28-27(35)31-15-6-10-23(31)26(34)29(2)3/h4-5,8-9,12-13,16,23-24,32H,6-7,10-11,14-15,17H2,1-3H3,(H,28,35)/t23-,24?/m0/s1
InChIKeyDGZMHKYASBSTTP-UXMRNZNESA-N
MW478.59 g/mol
LogP3.23
Rot. Bonds4

About (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide

(2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide (PubChem CID 25178961) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide
PubChem CID25178961
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide
SMILESCc1cc(C(=O)N2CCCC(O)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIInChI=1S/C27H34N4O4/c1-18-16-19(25(33)30-14-7-11-24(32)21-8-4-5-9-22(21)30)12-13-20(18)17-28-27(35)31-15-6-10-23(31)26(34)29(2)3/h4-5,8-9,12-13,16,23-24,32H,6-7,10-11,14-15,17H2,1-3H3,(H,28,35)/t23-,24?/m0/s1
InChIKeyDGZMHKYASBSTTP-UXMRNZNESA-N
XLogP3.23
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide (CID 25178961) is (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide is Cc1cc(C(=O)N2CCCC(O)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C.
What is the InChIKey of (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide?
The InChIKey is DGZMHKYASBSTTP-UXMRNZNESA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18-16-19(25(33)30-14-7-11-24(32)21-8-4-5-9-22(21)30)12-13-20(18)17-28-27(35)31-15-6-10-23(31)26(34)29(2)3/h4-5,8-9,12-13,16,23-24,32H,6-7,10-11,14-15,17H2,1-3H3,(H,28,35)/t23-,24?/m0/s1.
What are the key properties of (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide has a molecular weight of 478.59 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 25178961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).