(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

C28H36N4O4 — CID 10206789

IUPAC(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
SMILESCO[C@@H]1C[C@@H](C(=O)N(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4ccccc43)cc2C)C1
InChIInChI=1S/C28H36N4O4/c1-19-15-21(26(33)31-14-8-7-10-20-9-5-6-11-24(20)31)12-13-22(19)17-29-28(35)32-18-23(36-4)16-25(32)27(34)30(2)3/h5-6,9,11-13,15,23,25H,7-8,10,14,16-18H2,1-4H3,(H,29,35)/t23-,25+/m1/s1
InChIKeyAWOLMGJLKPNBDY-NOZRDPDXSA-N
MW492.62 g/mol
LogP3.37
Rot. Bonds5

About (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

(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 (PubChem CID 10206789) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10206789
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(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
SMILESCO[C@@H]1C[C@@H](C(=O)N(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4ccccc43)cc2C)C1
InChIInChI=1S/C28H36N4O4/c1-19-15-21(26(33)31-14-8-7-10-20-9-5-6-11-24(20)31)12-13-22(19)17-29-28(35)32-18-23(36-4)16-25(32)27(34)30(2)3/h5-6,9,11-13,15,23,25H,7-8,10,14,16-18H2,1-4H3,(H,29,35)/t23-,25+/m1/s1
InChIKeyAWOLMGJLKPNBDY-NOZRDPDXSA-N
XLogP3.37
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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CID 10298385
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CID 6918573
(15R,22R)-15,18,18-trimethyl-14-oxa-9,17,21,31-tetrazapentacyclo[31.2.2.122,31.02,7.025,30]octatriaconta-1(35),2,4,6,25,27,29,33,36-nonaene-8,13,20,38-tetrone
CID 9831746
(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
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)-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
1-(4-[N-(2-Ethoxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896091
1-(4-[N-(Carboxymethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896092
1-(4-[N-(2-Methoxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896094
1-(4-[N-(2-Amino-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 18759802
1-[[2-Methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 18759808
1-(4-[N-(2-iso-propyloxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 18759812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C[C@@H](C(=O)N(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4ccccc43)cc2C)C1.
What is the InChIKey of (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?
The InChIKey is AWOLMGJLKPNBDY-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-19-15-21(26(33)31-14-8-7-10-20-9-5-6-11-24(20)31)12-13-22(19)17-29-28(35)32-18-23(36-4)16-25(32)27(34)30(2)3/h5-6,9,11-13,15,23,25H,7-8,10,14,16-18H2,1-4H3,(H,29,35)/t23-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.62 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10206789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).