(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide

About (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167550617) has the molecular formula C56H64F2N10O5S and a molecular weight of 1027.26 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name	(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID	167550617
Molecular Formula	C56H64F2N10O5S
Molecular Weight	1027.26 g/mol
Exact Mass	1026.47
IUPAC Name	(2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILES	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(C(=O)CCCCCCCCC(=O)n2cc(-c3cnc4[nH]cc(-c5ccn(Cc6cccc(F)c6)c5)c4c3)cn2)CC1
InChI	InChI=1S/C56H64F2N10O5S/c1-36(59-2)54(72)64-51(56(73)67-23-10-13-48(67)55-63-47(35-74-55)52(71)39-16-18-43(57)19-17-39)38-21-25-66(26-22-38)49(69)14-7-5-3-4-6-8-15-50(70)68-34-42(30-62-68)41-28-45-46(31-61-53(45)60-29-41)40-20-24-65(33-40)32-37-11-9-12-44(58)27-37/h9,11-12,16-20,24,27-31,33-34,36,38,47-48,51,59H,3-8,10,13-15,21-23,25-26,32,35H2,1-2H3,(H,60,61)(H,64,72)/t36-,47?,48-,51-/m0/s1
InChIKey	HSPRCVJVKQRRAQ-PLEXETFXSA-N
XLogP	8.70
TPSA	179.68 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	21
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.26
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 167550617) is (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(C(=O)CCCCCCCCC(=O)n2cc(-c3cnc4[nH]cc(-c5ccn(Cc6cccc(F)c6)c5)c4c3)cn2)CC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is HSPRCVJVKQRRAQ-PLEXETFXSA-N. The full InChI is InChI=1S/C56H64F2N10O5S/c1-36(59-2)54(72)64-51(56(73)67-23-10-13-48(67)55-63-47(35-74-55)52(71)39-16-18-43(57)19-17-39)38-21-25-66(26-22-38)49(69)14-7-5-3-4-6-8-15-50(70)68-34-42(30-62-68)41-28-45-46(31-61-53(45)60-29-41)40-20-24-65(33-40)32-37-11-9-12-44(58)27-37/h9,11-12,16-20,24,27-31,33-34,36,38,47-48,51,59H,3-8,10,13-15,21-23,25-26,32,35H2,1-2H3,(H,60,61)(H,64,72)/t36-,47?,48-,51-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide?

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[1-[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]piperidin-4-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167550617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).