N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide

C59H72N10O10S — CID 162674570

IUPACN-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCC(=O)N3CCN(C(=O)C4CCN(c5ccc(NC(=O)c6cnc(Oc7ccccc7)nc6)cc5)CC4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C59H72N10O10S/c1-40(60-2)54(72)65-52(41-11-5-3-6-12-41)58(75)69-24-10-17-50(69)56-64-49(39-80-56)53(71)43-13-9-16-48(35-43)78-34-33-76-31-32-77-38-51(70)67-27-29-68(30-28-67)57(74)42-22-25-66(26-23-42)46-20-18-45(19-21-46)63-55(73)44-36-61-59(62-37-44)79-47-14-7-4-8-15-47/h4,7-9,13-16,18-21,35-37,39-42,50,52,60H,3,5-6,10-12,17,22-34,38H2,1-2H3,(H,63,73)(H,65,72)/t40-,50-,52-/m0/s1
InChIKeySXXOFFJATGUTIT-FBPQELFASA-N
MW1113.35 g/mol
LogP6.54
Rot. Bonds23

About N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide

N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide (PubChem CID 162674570) has the molecular formula C59H72N10O10S and a molecular weight of 1113.35 g/mol. Its IUPAC name is N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide
PubChem CID162674570
Molecular FormulaC59H72N10O10S
Molecular Weight1113.35 g/mol
Exact Mass1112.52
IUPAC NameN-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCC(=O)N3CCN(C(=O)C4CCN(c5ccc(NC(=O)c6cnc(Oc7ccccc7)nc6)cc5)CC4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C59H72N10O10S/c1-40(60-2)54(72)65-52(41-11-5-3-6-12-41)58(75)69-24-10-17-50(69)56-64-49(39-80-56)53(71)43-13-9-16-48(35-43)78-34-33-76-31-32-77-38-51(70)67-27-29-68(30-28-67)57(74)42-22-25-66(26-23-42)46-20-18-45(19-21-46)63-55(73)44-36-61-59(62-37-44)79-47-14-7-4-8-15-47/h4,7-9,13-16,18-21,35-37,39-42,50,52,60H,3,5-6,10-12,17,22-34,38H2,1-2H3,(H,63,73)(H,65,72)/t40-,50-,52-/m0/s1
InChIKeySXXOFFJATGUTIT-FBPQELFASA-N
XLogP6.54
TPSA227.06 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.35
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide (CID 162674570) is N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCC(=O)N3CCN(C(=O)C4CCN(c5ccc(NC(=O)c6cnc(Oc7ccccc7)nc6)cc5)CC4)CC3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?
The InChIKey is SXXOFFJATGUTIT-FBPQELFASA-N. The full InChI is InChI=1S/C59H72N10O10S/c1-40(60-2)54(72)65-52(41-11-5-3-6-12-41)58(75)69-24-10-17-50(69)56-64-49(39-80-56)53(71)43-13-9-16-48(35-43)78-34-33-76-31-32-77-38-51(70)67-27-29-68(30-28-67)57(74)42-22-25-66(26-23-42)46-20-18-45(19-21-46)63-55(73)44-36-61-59(62-37-44)79-47-14-7-4-8-15-47/h4,7-9,13-16,18-21,35-37,39-42,50,52,60H,3,5-6,10-12,17,22-34,38H2,1-2H3,(H,63,73)(H,65,72)/t40-,50-,52-/m0/s1.
What are the key properties of N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide?
N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide has a molecular weight of 1113.35 g/mol, XLogP of 6.54, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 162674570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).