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

C27H34N4O4 — CID 10162731

IUPAC(2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C27H34N4O4/c1-18-14-20(25(33)30-13-7-6-9-19-8-4-5-10-23(19)30)11-12-21(18)16-28-27(35)31-17-22(32)15-24(31)26(34)29(2)3/h4-5,8,10-12,14,22,24,32H,6-7,9,13,15-17H2,1-3H3,(H,28,35)/t22-,24+/m1/s1
InChIKeyPIWGJGUGARXIRP-VWNXMTODSA-N
MW478.59 g/mol
LogP2.71
Rot. Bonds4

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

(2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 10162731) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID10162731
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C27H34N4O4/c1-18-14-20(25(33)30-13-7-6-9-19-8-4-5-10-23(19)30)11-12-21(18)16-28-27(35)31-17-22(32)15-24(31)26(34)29(2)3/h4-5,8,10-12,14,22,24,32H,6-7,9,13,15-17H2,1-3H3,(H,28,35)/t22-,24+/m1/s1
InChIKeyPIWGJGUGARXIRP-VWNXMTODSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Fedovapagon
CID 10298385
1-(4-[N-(2-Dimethylamino-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 6918573
2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 9916606
N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 10120907
N-[2-[[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 10167417
(2S,4R)-4-methoxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 10206789
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(methylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10209478
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10281316
(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
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10281715
2-amino-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 10626337
1-(4-[N-(Carboxymethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896092

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide (CID 10162731) is (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)C.
What is the InChIKey of (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is PIWGJGUGARXIRP-VWNXMTODSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18-14-20(25(33)30-13-7-6-9-19-8-4-5-10-23(19)30)11-12-21(18)16-28-27(35)31-17-22(32)15-24(31)26(34)29(2)3/h4-5,8,10-12,14,22,24,32H,6-7,9,13,15-17H2,1-3H3,(H,28,35)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide?
(2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 478.59 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10162731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).