4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide

C60H86FN9O8 — CID 159752725

IUPAC4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CN(CCc4ccc(C)cc4)C(C)=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1CN(CCc1ccc(F)cc1)C(C)=O)C(C)(C)C
InChIInChI=1S/C60H86FN9O8/c1-37-14-16-42(17-15-37)26-28-68(41(5)72)36-50-32-48(34-70(50)58(78)53(60(9,10)11)66-55(75)39(3)63-13)64-56(76)46-22-20-45(21-23-46)51(73)31-44-30-49(35-67(40(4)71)29-27-43-18-24-47(61)25-19-43)69(33-44)57(77)52(59(6,7)8)65-54(74)38(2)62-12/h14-25,38-39,44,48-50,52-53,62-63H,26-36H2,1-13H3,(H,64,76)(H,65,74)(H,66,75)/t38-,39-,44+,48-,49-,50-,52+,53+/m0/s1
InChIKeyNDVTXLUQCQKKRU-JCATVZGKSA-N
MW1080.40 g/mol
LogP5.08
Rot. Bonds23

About 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide

4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide (PubChem CID 159752725) has the molecular formula C60H86FN9O8 and a molecular weight of 1080.40 g/mol. Its IUPAC name is 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide
PubChem CID159752725
Molecular FormulaC60H86FN9O8
Molecular Weight1080.40 g/mol
Exact Mass1079.66
IUPAC Name4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CN(CCc4ccc(C)cc4)C(C)=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1CN(CCc1ccc(F)cc1)C(C)=O)C(C)(C)C
InChIInChI=1S/C60H86FN9O8/c1-37-14-16-42(17-15-37)26-28-68(41(5)72)36-50-32-48(34-70(50)58(78)53(60(9,10)11)66-55(75)39(3)63-13)64-56(76)46-22-20-45(21-23-46)51(73)31-44-30-49(35-67(40(4)71)29-27-43-18-24-47(61)25-19-43)69(33-44)57(77)52(59(6,7)8)65-54(74)38(2)62-12/h14-25,38-39,44,48-50,52-53,62-63H,26-36H2,1-13H3,(H,64,76)(H,65,74)(H,66,75)/t38-,39-,44+,48-,49-,50-,52+,53+/m0/s1
InChIKeyNDVTXLUQCQKKRU-JCATVZGKSA-N
XLogP5.08
TPSA209.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.40
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 123450759
N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 53374479
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 53374581
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 129044228
4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 89121356
N-[[4-acetamido-1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 129043901
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
N-[[(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]-4-[(1-methylimidazole-4-carbonyl)amino]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 129044127
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
1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 123974808
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-[2-[(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]acetyl]pyridine-3-carboxamide
CID 58384405
4-N-[(3S,5S)-1-[(2S)-2-(cyclohexen-1-yl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[methylsulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143889090

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide (CID 159752725) is 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](CN(CCc4ccc(C)cc4)C(C)=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1CN(CCc1ccc(F)cc1)C(C)=O)C(C)(C)C.
What is the InChIKey of 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide?
The InChIKey is NDVTXLUQCQKKRU-JCATVZGKSA-N. The full InChI is InChI=1S/C60H86FN9O8/c1-37-14-16-42(17-15-37)26-28-68(41(5)72)36-50-32-48(34-70(50)58(78)53(60(9,10)11)66-55(75)39(3)63-13)64-56(76)46-22-20-45(21-23-46)51(73)31-44-30-49(35-67(40(4)71)29-27-43-18-24-47(61)25-19-43)69(33-44)57(77)52(59(6,7)8)65-54(74)38(2)62-12/h14-25,38-39,44,48-50,52-53,62-63H,26-36H2,1-13H3,(H,64,76)(H,65,74)(H,66,75)/t38-,39-,44+,48-,49-,50-,52+,53+/m0/s1.
What are the key properties of 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide?
4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide has a molecular weight of 1080.40 g/mol, XLogP of 5.08, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,5S)-5-[[acetyl-[2-(4-fluorophenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]-N-[(3S,5S)-5-[[acetyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 159752725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).