N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C67H92N12O8 — CID 88927164

IUPACN-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCNCC1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CNCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C67H92N12O8/c1-46(68-3)62(82)74-60(52-21-13-7-14-22-52)66(86)77-39-35-70-41-56(77)45-76(37-33-48-17-9-5-10-18-48)58(80)43-72-64(84)54-29-25-50(26-30-54)51-27-31-55(32-28-51)65(85)73-44-59(81)78(38-34-49-19-11-6-12-20-49)57-42-71-36-40-79(57)67(87)61(53-23-15-8-16-24-53)75-63(83)47(2)69-4/h5-6,9-12,17-20,25-32,46-47,52-53,56-57,60-61,68-71H,7-8,13-16,21-24,33-45H2,1-4H3,(H,72,84)(H,73,85)(H,74,82)(H,75,83)/t46-,47-,56-,57?,60-,61-/m0/s1
InChIKeyLOIJFUHCMFPXCD-TVQRYKNWSA-N
MW1193.55 g/mol
LogP3.86
Rot. Bonds26

About N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927164) has the molecular formula C67H92N12O8 and a molecular weight of 1193.55 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID88927164
Molecular FormulaC67H92N12O8
Molecular Weight1193.55 g/mol
Exact Mass1192.72
IUPAC NameN-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCNCC1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CNCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C67H92N12O8/c1-46(68-3)62(82)74-60(52-21-13-7-14-22-52)66(86)77-39-35-70-41-56(77)45-76(37-33-48-17-9-5-10-18-48)58(80)43-72-64(84)54-29-25-50(26-30-54)51-27-31-55(32-28-51)65(85)73-44-59(81)78(38-34-49-19-11-6-12-20-49)57-42-71-36-40-79(57)67(87)61(53-23-15-8-16-24-53)75-63(83)47(2)69-4/h5-6,9-12,17-20,25-32,46-47,52-53,56-57,60-61,68-71H,7-8,13-16,21-24,33-45H2,1-4H3,(H,72,84)(H,73,85)(H,74,82)(H,75,83)/t46-,47-,56-,57?,60-,61-/m0/s1
InChIKeyLOIJFUHCMFPXCD-TVQRYKNWSA-N
XLogP3.86
TPSA245.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.55
LogP ≤ 53.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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

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Related Compounds

N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88927108
N-[2-[[(3R)-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]morpholin-3-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]morpholin-3-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88927040
N-[2-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 44609787
4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 88927131
N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88926947
N-[2-[[(2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 143916571
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-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 44609477
N-[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-3-methyl-1-[(2S)-2-(2-methylpropanoylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
CID 88927126
N-[2-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-4-oxobutanoyl]phenyl]benzamide
CID 58341182
4-[4-[[(2S,4R)-4-amino-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]piperidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4R)-4-amino-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 163469078
4-[4-[[2-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 70943074

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927164) is N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCNCC1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CNCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is LOIJFUHCMFPXCD-TVQRYKNWSA-N. The full InChI is InChI=1S/C67H92N12O8/c1-46(68-3)62(82)74-60(52-21-13-7-14-22-52)66(86)77-39-35-70-41-56(77)45-76(37-33-48-17-9-5-10-18-48)58(80)43-72-64(84)54-29-25-50(26-30-54)51-27-31-55(32-28-51)65(85)73-44-59(81)78(38-34-49-19-11-6-12-20-49)57-42-71-36-40-79(57)67(87)61(53-23-15-8-16-24-53)75-63(83)47(2)69-4/h5-6,9-12,17-20,25-32,46-47,52-53,56-57,60-61,68-71H,7-8,13-16,21-24,33-45H2,1-4H3,(H,72,84)(H,73,85)(H,74,82)(H,75,83)/t46-,47-,56-,57?,60-,61-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1193.55 g/mol, XLogP of 3.86, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).