4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C46H58N8O7 — CID 143889069

IUPAC4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(C)c4ccccc4)N(C=O)C3)cc2)CC1C(=O)NC(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C46H58N8O7/c1-29(31-13-7-4-8-14-31)48-44(59)38-23-36(26-53(38)28-55)50-42(57)34-19-21-35(22-20-34)43(58)51-37-24-39(45(60)49-30(2)32-15-9-5-10-16-32)54(27-37)46(61)41(52-40(56)25-47-3)33-17-11-6-12-18-33/h4-5,7-10,13-16,19-22,28-30,33,36-39,41,47H,6,11-12,17-18,23-27H2,1-3H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,52,56)
InChIKeyRGHURRONDPAKBV-UHFFFAOYSA-N
MW835.02 g/mol
LogP2.75
Rot. Bonds16

About 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143889069) has the molecular formula C46H58N8O7 and a molecular weight of 835.02 g/mol. Its IUPAC name is 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID143889069
Molecular FormulaC46H58N8O7
Molecular Weight835.02 g/mol
Exact Mass834.44
IUPAC Name4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(C)c4ccccc4)N(C=O)C3)cc2)CC1C(=O)NC(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C46H58N8O7/c1-29(31-13-7-4-8-14-31)48-44(59)38-23-36(26-53(38)28-55)50-42(57)34-19-21-35(22-20-34)43(58)51-37-24-39(45(60)49-30(2)32-15-9-5-10-16-32)54(27-37)46(61)41(52-40(56)25-47-3)33-17-11-6-12-18-33/h4-5,7-10,13-16,19-22,28-30,33,36-39,41,47H,6,11-12,17-18,23-27H2,1-3H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,52,56)
InChIKeyRGHURRONDPAKBV-UHFFFAOYSA-N
XLogP2.75
TPSA198.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143936238
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide
CID 170953913
(2S,4R)-1-(2-aminoacetyl)-4-benzamido-N-propan-2-ylpyrrolidine-2-carboxamide
CID 16737759
4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 123471402
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88942501
butane;1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide;ethane
CID 170953912
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 162099517
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88942504
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912778
1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143958403
1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143958435
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143889069) is 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(C)c4ccccc4)N(C=O)C3)cc2)CC1C(=O)NC(C)c1ccccc1)C1CCCCC1.
What is the InChIKey of 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is RGHURRONDPAKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N8O7/c1-29(31-13-7-4-8-14-31)48-44(59)38-23-36(26-53(38)28-55)50-42(57)34-19-21-35(22-20-34)43(58)51-37-24-39(45(60)49-30(2)32-15-9-5-10-16-32)54(27-37)46(61)41(52-40(56)25-47-3)33-17-11-6-12-18-33/h4-5,7-10,13-16,19-22,28-30,33,36-39,41,47H,6,11-12,17-18,23-27H2,1-3H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,52,56).
What are the key properties of 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 835.02 g/mol, XLogP of 2.75, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[1-formyl-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143889069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).