(2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H71ClN8O7S — CID 147865858

About (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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 147865858) has the molecular formula C56H71ClN8O7S and a molecular weight of 1035.75 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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: 147865858
• Molecular Formula: C56H71ClN8O7S
• Molecular Weight: 1035.75 g/mol
• Exact Mass: 1034.49
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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)CNC2CC(OC3CCN(c4ccc(C(=O)CC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H71ClN8O7S/c1-32(34-10-12-35(13-11-34)49-33(2)61-31-73-49)62-51(69)44-24-39(66)30-65(44)52(70)50(54(3,4)5)63-48(68)29-59-38-22-42(23-38)71-40-18-20-64(21-19-40)47-17-15-37(28-60-47)45(67)26-46-55(6,7)53(56(46,8)9)72-41-16-14-36(27-58)43(57)25-41/h10-17,25,28,31-32,38-40,42,44,46,50,53,59,66H,18-24,26,29-30H2,1-9H3,(H,62,69)(H,63,68)/t32-,38?,39+,42?,44-,46?,50+,53?/m0/s1
• InChIKey: HXQJFIODJNRHNV-DPFDLVFKSA-N
• XLogP: 8.22
• TPSA: 199.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.75
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 147865858) is (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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)CNC2CC(OC3CCN(c4ccc(C(=O)CC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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 HXQJFIODJNRHNV-DPFDLVFKSA-N. The full InChI is InChI=1S/C56H71ClN8O7S/c1-32(34-10-12-35(13-11-34)49-33(2)61-31-73-49)62-51(69)44-24-39(66)30-65(44)52(70)50(54(3,4)5)63-48(68)29-59-38-22-42(23-38)71-40-18-20-64(21-19-40)47-17-15-37(28-60-47)45(67)26-46-55(6,7)53(56(46,8)9)72-41-16-14-36(27-58)43(57)25-41/h10-17,25,28,31-32,38-40,42,44,46,50,53,59,66H,18-24,26,29-30H2,1-9H3,(H,62,69)(H,63,68)/t32-,38?,39+,42?,44-,46?,50+,53?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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 1035.75 g/mol, XLogP of 8.22, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[[3-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]oxycyclobutyl]amino]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 147865858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).