5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide

C61H85N13O8S2 — CID 58208738

IUPAC5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(C)CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C61H85N13O8S2/c1-38(62-3)50(75)66-48(42-26-14-8-15-27-42)60(81)73-36-18-30-44(73)52(77)70-56-46(40-22-10-6-11-23-40)68-58(83-56)54(79)64-32-20-34-72(5)35-21-33-65-55(80)59-69-47(41-24-12-7-13-25-41)57(84-59)71-53(78)45-31-19-37-74(45)61(82)49(43-28-16-9-17-29-43)67-51(76)39(2)63-4/h6-7,10-13,22-25,38-39,42-45,48-49,62-63H,8-9,14-21,26-37H2,1-5H3,(H,64,79)(H,65,80)(H,66,75)(H,67,76)(H,70,77)(H,71,78)/t38-,39-,44-,45-,48-,49-/m0/s1
InChIKeyDJGQYIPIMXKLOZ-MOCDKUPGSA-N
MW1192.57 g/mol
LogP6.01
Rot. Bonds26

About 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide

5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 58208738) has the molecular formula C61H85N13O8S2 and a molecular weight of 1192.57 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID58208738
Molecular FormulaC61H85N13O8S2
Molecular Weight1192.57 g/mol
Exact Mass1191.61
IUPAC Name5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(C)CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C61H85N13O8S2/c1-38(62-3)50(75)66-48(42-26-14-8-15-27-42)60(81)73-36-18-30-44(73)52(77)70-56-46(40-22-10-6-11-23-40)68-58(83-56)54(79)64-32-20-34-72(5)35-21-33-65-55(80)59-69-47(41-24-12-7-13-25-41)57(84-59)71-53(78)45-31-19-37-74(45)61(82)49(43-28-16-9-17-29-43)67-51(76)39(2)63-4/h6-7,10-13,22-25,38-39,42-45,48-49,62-63H,8-9,14-21,26-37H2,1-5H3,(H,64,79)(H,65,80)(H,66,75)(H,67,76)(H,70,77)(H,71,78)/t38-,39-,44-,45-,48-,49-/m0/s1
InChIKeyDJGQYIPIMXKLOZ-MOCDKUPGSA-N
XLogP6.01
TPSA268.30 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.57
LogP ≤ 56.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 58208738) is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(C)CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is DJGQYIPIMXKLOZ-MOCDKUPGSA-N. The full InChI is InChI=1S/C61H85N13O8S2/c1-38(62-3)50(75)66-48(42-26-14-8-15-27-42)60(81)73-36-18-30-44(73)52(77)70-56-46(40-22-10-6-11-23-40)68-58(83-56)54(79)64-32-20-34-72(5)35-21-33-65-55(80)59-69-47(41-24-12-7-13-25-41)57(84-59)71-53(78)45-31-19-37-74(45)61(82)49(43-28-16-9-17-29-43)67-51(76)39(2)63-4/h6-7,10-13,22-25,38-39,42-45,48-49,62-63H,8-9,14-21,26-37H2,1-5H3,(H,64,79)(H,65,80)(H,66,75)(H,67,76)(H,70,77)(H,71,78)/t38-,39-,44-,45-,48-,49-/m0/s1.
What are the key properties of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1192.57 g/mol, XLogP of 6.01, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58208738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).