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

C60H82N12O10S2 — CID 58208750

IUPAC5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCNC(=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/C60H82N12O10S2/c1-37(61-3)49(73)65-47(41-23-13-7-14-24-41)59(79)71-31-17-27-43(71)51(75)69-55-45(39-19-9-5-10-20-39)67-57(83-55)53(77)63-29-33-81-35-36-82-34-30-64-54(78)58-68-46(40-21-11-6-12-22-40)56(84-58)70-52(76)44-28-18-32-72(44)60(80)48(42-25-15-8-16-26-42)66-50(74)38(2)62-4/h5-6,9-12,19-22,37-38,41-44,47-48,61-62H,7-8,13-18,23-36H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,69,75)(H,70,76)/t37-,38-,43-,44-,47-,48-/m0/s1
InChIKeyYWSOTHVEDJGCTR-NSFCOJSWSA-N
MW1195.52 g/mol
LogP5.33
Rot. Bonds27

About 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 58208750) has the molecular formula C60H82N12O10S2 and a molecular weight of 1195.52 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID58208750
Molecular FormulaC60H82N12O10S2
Molecular Weight1195.52 g/mol
Exact Mass1194.57
IUPAC Name5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCNC(=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/C60H82N12O10S2/c1-37(61-3)49(73)65-47(41-23-13-7-14-24-41)59(79)71-31-17-27-43(71)51(75)69-55-45(39-19-9-5-10-20-39)67-57(83-55)53(77)63-29-33-81-35-36-82-34-30-64-54(78)58-68-46(40-21-11-6-12-22-40)56(84-58)70-52(76)44-28-18-32-72(44)60(80)48(42-25-15-8-16-26-42)66-50(74)38(2)62-4/h5-6,9-12,19-22,37-38,41-44,47-48,61-62H,7-8,13-18,23-36H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,69,75)(H,70,76)/t37-,38-,43-,44-,47-,48-/m0/s1
InChIKeyYWSOTHVEDJGCTR-NSFCOJSWSA-N
XLogP5.33
TPSA283.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001195.52
LogP ≤ 55.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide with MolForge

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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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 58208750) is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCNC(=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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is YWSOTHVEDJGCTR-NSFCOJSWSA-N. The full InChI is InChI=1S/C60H82N12O10S2/c1-37(61-3)49(73)65-47(41-23-13-7-14-24-41)59(79)71-31-17-27-43(71)51(75)69-55-45(39-19-9-5-10-20-39)67-57(83-55)53(77)63-29-33-81-35-36-82-34-30-64-54(78)58-68-46(40-21-11-6-12-22-40)56(84-58)70-52(76)44-28-18-32-72(44)60(80)48(42-25-15-8-16-26-42)66-50(74)38(2)62-4/h5-6,9-12,19-22,37-38,41-44,47-48,61-62H,7-8,13-18,23-36H2,1-4H3,(H,63,77)(H,64,78)(H,65,73)(H,66,74)(H,69,75)(H,70,76)/t37-,38-,43-,44-,47-,48-/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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1195.52 g/mol, XLogP of 5.33, 27 rotatable bonds, 8 hydrogen bond donors, and 16 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-[2-[2-[2-[[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]ethoxy]ethoxy]ethyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58208750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).