(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C53H62FN13O6S — CID 167380299

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C53H62FN13O6S/c1-32(55-2)50(70)63-46(34-8-4-3-5-9-34)53(72)66-18-7-12-43(66)51-62-42(31-74-51)47(69)35-10-6-11-38(24-35)73-23-17-56-45(68)30-64-19-21-65(22-20-64)52(71)36-15-16-40(39(54)25-36)60-48-49-57-28-44(37-26-58-59-27-37)67(49)29-41(61-48)33-13-14-33/h6,10-11,15-16,24-29,31-34,43,46,55H,3-5,7-9,12-14,17-23,30H2,1-2H3,(H,56,68)(H,58,59)(H,60,61)(H,63,70)/t32-,43-,46-/m0/s1
InChIKeyHATQJJRUACBXSN-MWVHUOFVSA-N
MW1028.23 g/mol
LogP5.86
Rot. Bonds19

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167380299) has the molecular formula C53H62FN13O6S and a molecular weight of 1028.23 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID167380299
Molecular FormulaC53H62FN13O6S
Molecular Weight1028.23 g/mol
Exact Mass1027.47
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C53H62FN13O6S/c1-32(55-2)50(70)63-46(34-8-4-3-5-9-34)53(72)66-18-7-12-43(66)51-62-42(31-74-51)47(69)35-10-6-11-38(24-35)73-23-17-56-45(68)30-64-19-21-65(22-20-64)52(71)36-15-16-40(39(54)25-36)60-48-49-57-28-44(37-26-58-59-27-37)67(49)29-41(61-48)33-13-14-33/h6,10-11,15-16,24-29,31-34,43,46,55H,3-5,7-9,12-14,17-23,30H2,1-2H3,(H,56,68)(H,58,59)(H,60,61)(H,63,70)/t32-,43-,46-/m0/s1
InChIKeyHATQJJRUACBXSN-MWVHUOFVSA-N
XLogP5.86
TPSA224.18 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.23
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 167380299) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is HATQJJRUACBXSN-MWVHUOFVSA-N. The full InChI is InChI=1S/C53H62FN13O6S/c1-32(55-2)50(70)63-46(34-8-4-3-5-9-34)53(72)66-18-7-12-43(66)51-62-42(31-74-51)47(69)35-10-6-11-38(24-35)73-23-17-56-45(68)30-64-19-21-65(22-20-64)52(71)36-15-16-40(39(54)25-36)60-48-49-57-28-44(37-26-58-59-27-37)67(49)29-41(61-48)33-13-14-33/h6,10-11,15-16,24-29,31-34,43,46,55H,3-5,7-9,12-14,17-23,30H2,1-2H3,(H,56,68)(H,58,59)(H,60,61)(H,63,70)/t32-,43-,46-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1028.23 g/mol, XLogP of 5.86, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167380299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).