(2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide

C57H64FN13O6S2 — CID 170559972

IUPAC(2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)NCCCCCCCCCCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C57H64FN13O6S2/c1-37(72)63-45(36-79-57-64-48-50(65-55(59)66-52(48)75)71(57)34-38-17-22-43(58)23-18-38)51(74)60-25-13-8-6-4-2-3-5-7-12-16-47(73)69-29-27-68(28-30-69)46-24-21-41(33-62-46)40-19-20-42-35-70(54(77)44(42)32-40)49(39-14-10-9-11-15-39)53(76)67-56-61-26-31-78-56/h9-11,14-15,17-24,26,31-33,45,49H,2-8,12-13,16,25,27-30,34-36H2,1H3,(H,60,74)(H,63,72)(H,61,67,76)(H3,59,65,66,75)/t45-,49?/m0/s1
InChIKeyWERHYXNZKHTFCG-BYOXVWKZSA-N
MW1110.36 g/mol
LogP7.71
Rot. Bonds25

About (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide

(2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide (PubChem CID 170559972) has the molecular formula C57H64FN13O6S2 and a molecular weight of 1110.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide
PubChem CID170559972
Molecular FormulaC57H64FN13O6S2
Molecular Weight1110.36 g/mol
Exact Mass1109.45
IUPAC Name(2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)NCCCCCCCCCCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1
InChIInChI=1S/C57H64FN13O6S2/c1-37(72)63-45(36-79-57-64-48-50(65-55(59)66-52(48)75)71(57)34-38-17-22-43(58)23-18-38)51(74)60-25-13-8-6-4-2-3-5-7-12-16-47(73)69-29-27-68(28-30-69)46-24-21-41(33-62-46)40-19-20-42-35-70(54(77)44(42)32-40)49(39-14-10-9-11-15-39)53(76)67-56-61-26-31-78-56/h9-11,14-15,17-24,26,31-33,45,49H,2-8,12-13,16,25,27-30,34-36H2,1H3,(H,60,74)(H,63,72)(H,61,67,76)(H3,59,65,66,75)/t45-,49?/m0/s1
InChIKeyWERHYXNZKHTFCG-BYOXVWKZSA-N
XLogP7.71
TPSA246.53 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.36
LogP ≤ 57.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide?
The IUPAC name of (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide (CID 170559972) is (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide.
What is the SMILES notation for (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide?
The canonical SMILES for (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide is CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)NCCCCCCCCCCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)CC1.
What is the InChIKey of (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide?
The InChIKey is WERHYXNZKHTFCG-BYOXVWKZSA-N. The full InChI is InChI=1S/C57H64FN13O6S2/c1-37(72)63-45(36-79-57-64-48-50(65-55(59)66-52(48)75)71(57)34-38-17-22-43(58)23-18-38)51(74)60-25-13-8-6-4-2-3-5-7-12-16-47(73)69-29-27-68(28-30-69)46-24-21-41(33-62-46)40-19-20-42-35-70(54(77)44(42)32-40)49(39-14-10-9-11-15-39)53(76)67-56-61-26-31-78-56/h9-11,14-15,17-24,26,31-33,45,49H,2-8,12-13,16,25,27-30,34-36H2,1H3,(H,60,74)(H,63,72)(H,61,67,76)(H3,59,65,66,75)/t45-,49?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide?
(2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide has a molecular weight of 1110.36 g/mol, XLogP of 7.71, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]sulfanyl]-N-[12-oxo-12-[4-[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]piperazin-1-yl]dodecyl]propanamide is sourced from PubChem (CID 170559972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).