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

C58H77N11O9S2 — CID 58208793

IUPAC5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCC(O)CNC(=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/C58H77N11O9S2/c1-34(59-3)44(71)31-41(36-19-9-5-10-20-36)57(77)68-29-17-27-42(68)49(73)66-53-45(37-21-11-6-12-22-37)64-55(79-53)51(75)61-32-40(70)33-62-52(76)56-65-46(38-23-13-7-14-24-38)54(80-56)67-50(74)43-28-18-30-69(43)58(78)47(39-25-15-8-16-26-39)63-48(72)35(2)60-4/h6-7,11-14,21-24,34-36,39-43,47,59-60,70H,5,8-10,15-20,25-33H2,1-4H3,(H,61,75)(H,62,76)(H,63,72)(H,66,73)(H,67,74)/t34-,35-,40?,41-,42-,43-,47-/m0/s1
InChIKeyBGDVILNOCOJQTR-HTBZWOIVSA-N
MW1136.46 g/mol
LogP5.75
Rot. Bonds23

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

5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 58208793) has the molecular formula C58H77N11O9S2 and a molecular weight of 1136.46 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID58208793
Molecular FormulaC58H77N11O9S2
Molecular Weight1136.46 g/mol
Exact Mass1135.53
IUPAC Name5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCC(O)CNC(=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/C58H77N11O9S2/c1-34(59-3)44(71)31-41(36-19-9-5-10-20-36)57(77)68-29-17-27-42(68)49(73)66-53-45(37-21-11-6-12-22-37)64-55(79-53)51(75)61-32-40(70)33-62-52(76)56-65-46(38-23-13-7-14-24-38)54(80-56)67-50(74)43-28-18-30-69(43)58(78)47(39-25-15-8-16-26-39)63-48(72)35(2)60-4/h6-7,11-14,21-24,34-36,39-43,47,59-60,70H,5,8-10,15-20,25-33H2,1-4H3,(H,61,75)(H,62,76)(H,63,72)(H,66,73)(H,67,74)/t34-,35-,40?,41-,42-,43-,47-/m0/s1
InChIKeyBGDVILNOCOJQTR-HTBZWOIVSA-N
XLogP5.75
TPSA273.26 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.46
LogP ≤ 55.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-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,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 58208793) is 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCC(O)CNC(=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,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is BGDVILNOCOJQTR-HTBZWOIVSA-N. The full InChI is InChI=1S/C58H77N11O9S2/c1-34(59-3)44(71)31-41(36-19-9-5-10-20-36)57(77)68-29-17-27-42(68)49(73)66-53-45(37-21-11-6-12-22-37)64-55(79-53)51(75)61-32-40(70)33-62-52(76)56-65-46(38-23-13-7-14-24-38)54(80-56)67-50(74)43-28-18-30-69(43)58(78)47(39-25-15-8-16-26-39)63-48(72)35(2)60-4/h6-7,11-14,21-24,34-36,39-43,47,59-60,70H,5,8-10,15-20,25-33H2,1-4H3,(H,61,75)(H,62,76)(H,63,72)(H,66,73)(H,67,74)/t34-,35-,40?,41-,42-,43-,47-/m0/s1.
What are the key properties of 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1136.46 g/mol, XLogP of 5.75, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[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]-2-hydroxypropyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58208793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).