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

C64H85N9O9 — CID 143916571

IUPACN-[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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)CC1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](N)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C64H85N9O9/c1-43(66-2)60(78)69-59(49-21-13-6-14-22-49)64(82)73-42-55(75)36-53(73)40-71(34-32-45-17-9-4-10-18-45)57(77)38-68-62(80)51-29-25-47(26-30-51)46-23-27-50(28-24-46)61(79)67-37-56(76)70(33-31-44-15-7-3-8-16-44)39-52-35-54(74)41-72(52)63(81)58(65)48-19-11-5-12-20-48/h3-4,7-10,15-18,23-30,43,48-49,52-55,58-59,66,74-75H,5-6,11-14,19-22,31-42,65H2,1-2H3,(H,67,79)(H,68,80)(H,69,78)/t43-,52-,53?,54-,55-,58-,59-/m0/s1
InChIKeyCARPZORUYMULOE-HSAUUFPWSA-N
MW1124.44 g/mol
LogP4.46
Rot. Bonds24

About 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

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 (PubChem CID 143916571) has the molecular formula C64H85N9O9 and a molecular weight of 1124.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143916571
Molecular FormulaC64H85N9O9
Molecular Weight1124.44 g/mol
Exact Mass1123.65
IUPAC NameN-[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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)CC1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](N)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C64H85N9O9/c1-43(66-2)60(78)69-59(49-21-13-6-14-22-49)64(82)73-42-55(75)36-53(73)40-71(34-32-45-17-9-4-10-18-45)57(77)38-68-62(80)51-29-25-47(26-30-51)46-23-27-50(28-24-46)61(79)67-37-56(76)70(33-31-44-15-7-3-8-16-44)39-52-35-54(74)41-72(52)63(81)58(65)48-19-11-5-12-20-48/h3-4,7-10,15-18,23-30,43,48-49,52-55,58-59,66,74-75H,5-6,11-14,19-22,31-42,65H2,1-2H3,(H,67,79)(H,68,80)(H,69,78)/t43-,52-,53?,54-,55-,58-,59-/m0/s1
InChIKeyCARPZORUYMULOE-HSAUUFPWSA-N
XLogP4.46
TPSA247.05 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.44
LogP ≤ 54.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 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 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

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-[[(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-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 163986931
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-[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-[[(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
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
4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen
CID 143916500
4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 70943079
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)CC1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](N)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is CARPZORUYMULOE-HSAUUFPWSA-N. The full InChI is InChI=1S/C64H85N9O9/c1-43(66-2)60(78)69-59(49-21-13-6-14-22-49)64(82)73-42-55(75)36-53(73)40-71(34-32-45-17-9-4-10-18-45)57(77)38-68-62(80)51-29-25-47(26-30-51)46-23-27-50(28-24-46)61(79)67-37-56(76)70(33-31-44-15-7-3-8-16-44)39-52-35-54(74)41-72(52)63(81)58(65)48-19-11-5-12-20-48/h3-4,7-10,15-18,23-30,43,48-49,52-55,58-59,66,74-75H,5-6,11-14,19-22,31-42,65H2,1-2H3,(H,67,79)(H,68,80)(H,69,78)/t43-,52-,53?,54-,55-,58-,59-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1124.44 g/mol, XLogP of 4.46, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143916571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).