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

C59H80N12O8S2 — CID 88968142

IUPAC5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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]-2,2-dimethylpropyl]-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)NCC(C)(C)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/C59H80N12O8S2/c1-35(60-5)47(72)64-45(39-25-15-9-16-26-39)57(78)70-31-19-29-41(70)49(74)68-53-43(37-21-11-7-12-22-37)66-55(80-53)51(76)62-33-59(3,4)34-63-52(77)56-67-44(38-23-13-8-14-24-38)54(81-56)69-50(75)42-30-20-32-71(42)58(79)46(40-27-17-10-18-28-40)65-48(73)36(2)61-6/h7-8,11-14,21-24,35-36,39-42,45-46,60-61H,9-10,15-20,25-34H2,1-6H3,(H,62,76)(H,63,77)(H,64,72)(H,65,73)(H,68,74)(H,69,75)/t35-,36-,41-,42-,45-,46-/m0/s1
InChIKeyHCKIRPRNVSMIKM-MTAMOWNDSA-N
MW1149.50 g/mol
LogP6.32
Rot. Bonds22

About 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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]-2,2-dimethylpropyl]-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-[[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]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 88968142) has the molecular formula C59H80N12O8S2 and a molecular weight of 1149.50 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-[[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]-2,2-dimethylpropyl]-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-[[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]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID88968142
Molecular FormulaC59H80N12O8S2
Molecular Weight1149.50 g/mol
Exact Mass1148.57
IUPAC Name5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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]-2,2-dimethylpropyl]-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)NCC(C)(C)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/C59H80N12O8S2/c1-35(60-5)47(72)64-45(39-25-15-9-16-26-39)57(78)70-31-19-29-41(70)49(74)68-53-43(37-21-11-7-12-22-37)66-55(80-53)51(76)62-33-59(3,4)34-63-52(77)56-67-44(38-23-13-8-14-24-38)54(81-56)69-50(75)42-30-20-32-71(42)58(79)46(40-27-17-10-18-28-40)65-48(73)36(2)61-6/h7-8,11-14,21-24,35-36,39-42,45-46,60-61H,9-10,15-20,25-34H2,1-6H3,(H,62,76)(H,63,77)(H,64,72)(H,65,73)(H,68,74)(H,69,75)/t35-,36-,41-,42-,45-,46-/m0/s1
InChIKeyHCKIRPRNVSMIKM-MTAMOWNDSA-N
XLogP6.32
TPSA265.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.50
LogP ≤ 56.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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]-2,2-dimethylpropyl]-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-[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]-2,2-dimethylpropyl]-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-[[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]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 88968142) is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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]-2,2-dimethylpropyl]-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-[[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]-2,2-dimethylpropyl]-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-[[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]-2,2-dimethylpropyl]-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)NCC(C)(C)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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is HCKIRPRNVSMIKM-MTAMOWNDSA-N. The full InChI is InChI=1S/C59H80N12O8S2/c1-35(60-5)47(72)64-45(39-25-15-9-16-26-39)57(78)70-31-19-29-41(70)49(74)68-53-43(37-21-11-7-12-22-37)66-55(80-53)51(76)62-33-59(3,4)34-63-52(77)56-67-44(38-23-13-8-14-24-38)54(81-56)69-50(75)42-30-20-32-71(42)58(79)46(40-27-17-10-18-28-40)65-48(73)36(2)61-6/h7-8,11-14,21-24,35-36,39-42,45-46,60-61H,9-10,15-20,25-34H2,1-6H3,(H,62,76)(H,63,77)(H,64,72)(H,65,73)(H,68,74)(H,69,75)/t35-,36-,41-,42-,45-,46-/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-[[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]-2,2-dimethylpropyl]-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-[[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]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1149.50 g/mol, XLogP of 6.32, 22 rotatable bonds, 8 hydrogen bond donors, and 14 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-[[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]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 88968142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).