methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate

C56H78N10O12 — CID 91239614

IUPACmethyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(C(=O)OC)c4ccccc4)N(C(O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1C(=O)NC(C(=O)OC)c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H78N10O12/c1-31(57-9)45(67)63-43(55(3,4)5)51(73)65-29-37(27-39(65)49(71)61-41(53(75)77-11)33-19-15-13-16-20-33)59-47(69)35-23-25-36(26-24-35)48(70)60-38-28-40(50(72)62-42(54(76)78-12)34-21-17-14-18-22-34)66(30-38)52(74)44(56(6,7)8)64-46(68)32(2)58-10/h13-26,31-32,37-44,51,57-58,73H,27-30H2,1-12H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)
InChIKeyKPGWATXREXULDK-UHFFFAOYSA-N
MW1083.30 g/mol
LogP1.22
Rot. Bonds21

About methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate

methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate (PubChem CID 91239614) has the molecular formula C56H78N10O12 and a molecular weight of 1083.30 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate
PubChem CID91239614
Molecular FormulaC56H78N10O12
Molecular Weight1083.30 g/mol
Exact Mass1082.58
IUPAC Namemethyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(C(=O)OC)c4ccccc4)N(C(O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1C(=O)NC(C(=O)OC)c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H78N10O12/c1-31(57-9)45(67)63-43(55(3,4)5)51(73)65-29-37(27-39(65)49(71)61-41(53(75)77-11)33-19-15-13-16-20-33)59-47(69)35-23-25-36(26-24-35)48(70)60-38-28-40(50(72)62-42(54(76)78-12)34-21-17-14-18-22-34)66(30-38)52(74)44(56(6,7)8)64-46(68)32(2)58-10/h13-26,31-32,37-44,51,57-58,73H,27-30H2,1-12H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)
InChIKeyKPGWATXREXULDK-UHFFFAOYSA-N
XLogP1.22
TPSA295.04 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.30
LogP ≤ 51.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(3-methylbutoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 75092967
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
CID 162333942
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 53233458
4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123588656
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 90089687
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
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 89087518
4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide
CID 76772645
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
2-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-6-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 143537771
N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-6-[5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-2-pyridinyl]pyridine-3-carboxamide
CID 75984517
3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-methyl-5-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]pyrazole-3,5-dicarboxamide
CID 53232819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate (CID 91239614) is methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(C(=O)OC)c4ccccc4)N(C(O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CC1C(=O)NC(C(=O)OC)c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate?
The InChIKey is KPGWATXREXULDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N10O12/c1-31(57-9)45(67)63-43(55(3,4)5)51(73)65-29-37(27-39(65)49(71)61-41(53(75)77-11)33-19-15-13-16-20-33)59-47(69)35-23-25-36(26-24-35)48(70)60-38-28-40(50(72)62-42(54(76)78-12)34-21-17-14-18-22-34)66(30-38)52(74)44(56(6,7)8)64-46(68)32(2)58-10/h13-26,31-32,37-44,51,57-58,73H,27-30H2,1-12H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68).
What are the key properties of methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate?
methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 1083.30 g/mol, XLogP of 1.22, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 91239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).