(2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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

C54H75F2N9O5S — CID 178001629

About (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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 178001629) has the molecular formula C54H75F2N9O5S and a molecular weight of 1000.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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: 178001629
• Molecular Formula: C54H75F2N9O5S
• Molecular Weight: 1000.31 g/mol
• Exact Mass: 999.56
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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)CN2CCC(N3CCC(Nc4cc(-c5ccc(OC[C@@H](N)CC(C)(C)C)c(C(F)F)c5)ccn4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H75F2N9O5S/c1-33(35-9-11-36(12-10-35)48-34(2)59-32-71-48)60-51(68)44-27-42(66)29-65(44)52(69)49(54(6,7)8)62-47(67)30-63-21-18-41(19-22-63)64-23-16-40(17-24-64)61-46-26-38(15-20-58-46)37-13-14-45(43(25-37)50(55)56)70-31-39(57)28-53(3,4)5/h9-15,20,25-26,32-33,39-42,44,49-50,66H,16-19,21-24,27-31,57H2,1-8H3,(H,58,61)(H,60,68)(H,62,67)/t33-,39-,42+,44-,49+/m0/s1
• InChIKey: HEHBAKZEMMBEHZ-QXYBMZHRSA-N
• XLogP: 7.97
• TPSA: 178.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.31
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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 178001629) is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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)CN2CCC(N3CCC(Nc4cc(-c5ccc(OC[C@@H](N)CC(C)(C)C)c(C(F)F)c5)ccn4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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 HEHBAKZEMMBEHZ-QXYBMZHRSA-N. The full InChI is InChI=1S/C54H75F2N9O5S/c1-33(35-9-11-36(12-10-35)48-34(2)59-32-71-48)60-51(68)44-27-42(66)29-65(44)52(69)49(54(6,7)8)62-47(67)30-63-21-18-41(19-22-63)64-23-16-40(17-24-64)61-46-26-38(15-20-58-46)37-13-14-45(43(25-37)50(55)56)70-31-39(57)28-53(3,4)5/h9-15,20,25-26,32-33,39-42,44,49-50,66H,16-19,21-24,27-31,57H2,1-8H3,(H,58,61)(H,60,68)(H,62,67)/t33-,39-,42+,44-,49+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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 1000.31 g/mol, XLogP of 7.97, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[4-[4-[(2S)-2-amino-4,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]amino]piperidin-1-yl]piperidin-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 178001629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).