(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C57H71N13O8S2 — CID 156836758

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCC(=O)N3CCN(c4nnc(-c5cnc(-c6ccc7cc(C#N)cnn67)cc5NC(C)C)s4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C57H71N13O8S2/c1-37(2)62-45-32-46(48-16-15-42-30-39(33-58)34-61-70(42)48)60-35-44(45)54-65-66-57(80-54)68-21-19-67(20-22-68)50(71)17-23-75-24-25-76-26-27-77-28-29-78-43-13-8-12-41(31-43)52(72)47-36-79-55(63-47)49-14-9-18-69(49)56(74)51(40-10-6-5-7-11-40)64-53(73)38(3)59-4/h8,12-13,15-16,30-32,34-38,40,49,51,59H,5-7,9-11,14,17-29H2,1-4H3,(H,60,62)(H,64,73)/t38-,49-,51-/m0/s1
InChIKeyBWICREBSALYEOO-AZJFHRBBSA-N
MW1130.41 g/mol
LogP6.80
Rot. Bonds26

About (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 156836758) has the molecular formula C57H71N13O8S2 and a molecular weight of 1130.41 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID156836758
Molecular FormulaC57H71N13O8S2
Molecular Weight1130.41 g/mol
Exact Mass1129.50
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCC(=O)N3CCN(c4nnc(-c5cnc(-c6ccc7cc(C#N)cnn67)cc5NC(C)C)s4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C57H71N13O8S2/c1-37(2)62-45-32-46(48-16-15-42-30-39(33-58)34-61-70(42)48)60-35-44(45)54-65-66-57(80-54)68-21-19-67(20-22-68)50(71)17-23-75-24-25-76-26-27-77-28-29-78-43-13-8-12-41(31-43)52(72)47-36-79-55(63-47)49-14-9-18-69(49)56(74)51(40-10-6-5-7-11-40)64-53(73)38(3)59-4/h8,12-13,15-16,30-32,34-38,40,49,51,59H,5-7,9-11,14,17-29H2,1-4H3,(H,60,62)(H,64,73)/t38-,49-,51-/m0/s1
InChIKeyBWICREBSALYEOO-AZJFHRBBSA-N
XLogP6.80
TPSA243.66 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.41
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 156836758) is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCC(=O)N3CCN(c4nnc(-c5cnc(-c6ccc7cc(C#N)cnn67)cc5NC(C)C)s4)CC3)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is BWICREBSALYEOO-AZJFHRBBSA-N. The full InChI is InChI=1S/C57H71N13O8S2/c1-37(2)62-45-32-46(48-16-15-42-30-39(33-58)34-61-70(42)48)60-35-44(45)54-65-66-57(80-54)68-21-19-67(20-22-68)50(71)17-23-75-24-25-76-26-27-77-28-29-78-43-13-8-12-41(31-43)52(72)47-36-79-55(63-47)49-14-9-18-69(49)56(74)51(40-10-6-5-7-11-40)64-53(73)38(3)59-4/h8,12-13,15-16,30-32,34-38,40,49,51,59H,5-7,9-11,14,17-29H2,1-4H3,(H,60,62)(H,64,73)/t38-,49-,51-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1130.41 g/mol, XLogP of 6.80, 26 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[3-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 156836758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).