(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

C93H111F6N17O9S2 — CID 167103094

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167103094) has the molecular formula C93H111F6N17O9S2 and a molecular weight of 1789.14 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167103094
• Molecular Formula: C93H111F6N17O9S2
• Molecular Weight: 1789.14 g/mol
• Exact Mass: 1787.81
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCCCCCCNC(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)c(-c3cn(C)cn3)c2)C(C)(C)CCc2ncsc2-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCNC(=O)c3ccc(Nc4ccc(C(F)(F)F)cn4)c(-c4cn(C)cn4)c3)C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C93H111F6N17O9S2/c1-56(60-18-22-62(23-19-60)80-58(3)108-54-126-80)111-87(122)78-45-69(118)49-116(78)89(124)83(100-36-14-12-11-13-15-37-102-84(119)64-26-31-72(70(42-64)75-50-113(9)52-106-75)104-46-59-16-28-66(29-17-59)92(94,95)96)91(7,8)35-34-74-81(127-55-109-74)63-24-20-61(21-25-63)57(2)110-86(121)77-44-68(117)48-115(77)88(123)82(90(4,5)6)101-38-40-125-41-39-103-85(120)65-27-32-73(71(43-65)76-51-114(10)53-107-76)112-79-33-30-67(47-105-79)93(97,98)99/h16-33,42-43,47,50-57,68-69,77-78,82-83,100-101,104,117-118H,11-15,34-41,44-46,48-49H2,1-10H3,(H,102,119)(H,103,120)(H,105,112)(H,110,121)(H,111,122)/t56-,57-,68+,69+,77-,78-,82+,83+/m0/s1
• InChIKey: LPNHPWIQIXAXLF-XOCNTLLTSA-N
• XLogP: 14.56
• TPSA: 329.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.14
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167103094) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCCCCCCNC(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)c(-c3cn(C)cn3)c2)C(C)(C)CCc2ncsc2-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NCCOCCNC(=O)c3ccc(Nc4ccc(C(F)(F)F)cn4)c(-c4cn(C)cn4)c3)C(C)(C)C)cc2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LPNHPWIQIXAXLF-XOCNTLLTSA-N. The full InChI is InChI=1S/C93H111F6N17O9S2/c1-56(60-18-22-62(23-19-60)80-58(3)108-54-126-80)111-87(122)78-45-69(118)49-116(78)89(124)83(100-36-14-12-11-13-15-37-102-84(119)64-26-31-72(70(42-64)75-50-113(9)52-106-75)104-46-59-16-28-66(29-17-59)92(94,95)96)91(7,8)35-34-74-81(127-55-109-74)63-24-20-61(21-25-63)57(2)110-86(121)77-44-68(117)48-115(77)88(123)82(90(4,5)6)101-38-40-125-41-39-103-85(120)65-27-32-73(71(43-65)76-51-114(10)53-107-76)112-79-33-30-67(47-105-79)93(97,98)99/h16-33,42-43,47,50-57,68-69,77-78,82-83,100-101,104,117-118H,11-15,34-41,44-46,48-49H2,1-10H3,(H,102,119)(H,103,120)(H,105,112)(H,110,121)(H,111,122)/t56-,57-,68+,69+,77-,78-,82+,83+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1789.14 g/mol, XLogP of 14.56, 39 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[2-[[3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoyl]amino]ethoxy]ethylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-[(4S)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[7-[[3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]heptylamino]-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167103094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).