N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C67H87F2N9O8 — CID 88927117

IUPACN-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](F)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](F)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C67H87F2N9O8/c1-44(2)61(81)73-60(51-23-15-8-16-24-51)67(86)78-40-36-55(69)65(78)77(38-34-47-19-11-6-12-20-47)58(80)42-72-64(84)53-31-27-49(28-32-53)48-25-29-52(30-26-48)63(83)71-41-57(79)75(37-33-46-17-9-5-10-18-46)43-56-54(68)35-39-76(56)66(85)59(50-21-13-7-14-22-50)74-62(82)45(3)70-4/h5-6,9-12,17-20,25-32,44-45,50-51,54-56,59-60,65,70H,7-8,13-16,21-24,33-43H2,1-4H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t45-,54-,55-,56+,59-,60-,65?/m0/s1
InChIKeyIYXWSFARSLPIBV-YJGYERGLSA-N
MW1184.48 g/mol
LogP7.19
Rot. Bonds25

About N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927117) has the molecular formula C67H87F2N9O8 and a molecular weight of 1184.48 g/mol. Its IUPAC name is N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID88927117
Molecular FormulaC67H87F2N9O8
Molecular Weight1184.48 g/mol
Exact Mass1183.66
IUPAC NameN-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](F)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](F)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C67H87F2N9O8/c1-44(2)61(81)73-60(51-23-15-8-16-24-51)67(86)78-40-36-55(69)65(78)77(38-34-47-19-11-6-12-20-47)58(80)42-72-64(84)53-31-27-49(28-32-53)48-25-29-52(30-26-48)63(83)71-41-57(79)75(37-33-46-17-9-5-10-18-46)43-56-54(68)35-39-76(56)66(85)59(50-21-13-7-14-22-50)74-62(82)45(3)70-4/h5-6,9-12,17-20,25-32,44-45,50-51,54-56,59-60,65,70H,7-8,13-16,21-24,33-43H2,1-4H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t45-,54-,55-,56+,59-,60-,65?/m0/s1
InChIKeyIYXWSFARSLPIBV-YJGYERGLSA-N
XLogP7.19
TPSA209.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.48
LogP ≤ 57.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide with MolForge

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Related Compounds

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CID 168277934
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CID 23657864
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[[4-[4-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamoyl]phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 76317446
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CID 164617584
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CID 44416757

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927117) is N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](F)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](F)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is IYXWSFARSLPIBV-YJGYERGLSA-N. The full InChI is InChI=1S/C67H87F2N9O8/c1-44(2)61(81)73-60(51-23-15-8-16-24-51)67(86)78-40-36-55(69)65(78)77(38-34-47-19-11-6-12-20-47)58(80)42-72-64(84)53-31-27-49(28-32-53)48-25-29-52(30-26-48)63(83)71-41-57(79)75(37-33-46-17-9-5-10-18-46)43-56-54(68)35-39-76(56)66(85)59(50-21-13-7-14-22-50)74-62(82)45(3)70-4/h5-6,9-12,17-20,25-32,44-45,50-51,54-56,59-60,65,70H,7-8,13-16,21-24,33-43H2,1-4H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t45-,54-,55-,56+,59-,60-,65?/m0/s1.
What are the key properties of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1184.48 g/mol, XLogP of 7.19, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).