N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide

C56H73ClN10O6S — CID 160696322

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 160696322) has the molecular formula C56H73ClN10O6S and a molecular weight of 1049.78 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 160696322
• Molecular Formula: C56H73ClN10O6S
• Molecular Weight: 1049.78 g/mol
• Exact Mass: 1048.51
• IUPAC Name: N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCN(CC5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)CC6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)CC4)nc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C56H73ClN10O6S/c1-34(37-11-13-38(14-12-37)47-35(2)60-33-74-47)61-50(71)44-27-40(68)31-67(44)51(72)48(54(3,4)5)62-46(69)32-64-21-19-36(20-22-64)30-65-23-25-66(26-24-65)45-18-15-39(29-59-45)49(70)63-52-55(6,7)53(56(52,8)9)73-41-16-17-43(58-10)42(57)28-41/h11-18,28-29,33-34,36,40,44,48,52-53,68H,19-27,30-32H2,1-9H3,(H,61,71)(H,62,69)(H,63,70)/t34-,40+,44?,48+,52?,53?/m0/s1
• InChIKey: RQARMMUPKUYLJJ-JSLVGOJWSA-N
• XLogP: 7.53
• TPSA: 176.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.78
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide (CID 160696322) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCN(CC5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)CC6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)CC4)nc3)C2(C)C)cc1Cl.

What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is RQARMMUPKUYLJJ-JSLVGOJWSA-N. The full InChI is InChI=1S/C56H73ClN10O6S/c1-34(37-11-13-38(14-12-37)47-35(2)60-33-74-47)61-50(71)44-27-40(68)31-67(44)51(72)48(54(3,4)5)62-46(69)32-64-21-19-36(20-22-64)30-65-23-25-66(26-24-65)45-18-15-39(29-59-45)49(70)63-52-55(6,7)53(56(52,8)9)73-41-16-17-43(58-10)42(57)28-41/h11-18,28-29,33-34,36,40,44,48,52-53,68H,19-27,30-32H2,1-9H3,(H,61,71)(H,62,69)(H,63,70)/t34-,40+,44?,48+,52?,53?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 1049.78 g/mol, XLogP of 7.53, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[1-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 160696322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).