(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H77F3N10O6S — CID 178093901

About (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 178093901) has the molecular formula C60H77F3N10O6S and a molecular weight of 1123.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 178093901
• Molecular Formula: C60H77F3N10O6S
• Molecular Weight: 1123.40 g/mol
• Exact Mass: 1122.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-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](NC(=O)CN2CCN(CC(=O)N3CCC(c4ccc(Nc5cc(-c6ccc(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c6)ccn5)cc4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H77F3N10O6S/c1-37(2)28-46(64)35-79-51-17-14-44(29-49(51)60(61,62)63)45-18-21-65-52(30-45)68-47-15-12-41(13-16-47)42-19-22-72(23-20-42)54(76)34-71-26-24-70(25-27-71)33-53(75)69-56(59(5,6)7)58(78)73-32-48(74)31-50(73)57(77)67-38(3)40-8-10-43(11-9-40)55-39(4)66-36-80-55/h8-18,21,29-30,36-38,42,46,48,50,56,74H,19-20,22-28,31-35,64H2,1-7H3,(H,65,68)(H,67,77)(H,69,75)/t38-,46-,48+,50-,56+/m0/s1
• InChIKey: BFBYZLWVPWWSHV-ZOVCHCJDSA-N
• XLogP: 8.39
• TPSA: 198.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.40
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 178093901) is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-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](NC(=O)CN2CCN(CC(=O)N3CCC(c4ccc(Nc5cc(-c6ccc(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c6)ccn5)cc4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BFBYZLWVPWWSHV-ZOVCHCJDSA-N. The full InChI is InChI=1S/C60H77F3N10O6S/c1-37(2)28-46(64)35-79-51-17-14-44(29-49(51)60(61,62)63)45-18-21-65-52(30-45)68-47-15-12-41(13-16-47)42-19-22-72(23-20-42)54(76)34-71-26-24-70(25-27-71)33-53(75)69-56(59(5,6)7)58(78)73-32-48(74)31-50(73)57(77)67-38(3)40-8-10-43(11-9-40)55-39(4)66-36-80-55/h8-18,21,29-30,36-38,42,46,48,50,56,74H,19-20,22-28,31-35,64H2,1-7H3,(H,65,68)(H,67,77)(H,69,75)/t38-,46-,48+,50-,56+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1123.40 g/mol, XLogP of 8.39, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[4-[4-[[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178093901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).