(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid

C83H102ClN21O13S2 — CID 164602869

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid (PubChem CID 164602869) has the molecular formula C83H102ClN21O13S2 and a molecular weight of 1701.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid
• PubChem CID: 164602869
• Molecular Formula: C83H102ClN21O13S2
• Molecular Weight: 1701.45 g/mol
• Exact Mass: 1699.71
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](NC(=O)CCCCn3cc(CNC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)nn3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C83H102ClN21O13S2/c1-46(2)118-65-38-59(48(5)36-63(65)96-82-89-42-60(84)74(99-82)94-61-16-11-12-17-66(61)120(116,117)47(3)4)52-31-34-103(35-32-52)70(109)20-15-19-69(108)97-73(83(8,9)10)79(113)105-44-56(37-64(105)77(111)91-49(6)51-21-23-53(24-22-51)72-50(7)90-45-119-72)92-68(107)18-13-14-33-104-43-58(101-102-104)41-87-67(106)30-29-62(80(114)115)95-76(110)54-25-27-55(28-26-54)86-39-57-40-88-75-71(93-57)78(112)100-81(85)98-75/h11-12,16-17,21-28,36,38,40,42-43,45-47,49,52,56,62,64,73,86H,13-15,18-20,29-35,37,39,41,44H2,1-10H3,(H,87,106)(H,91,111)(H,92,107)(H,95,110)(H,97,108)(H,114,115)(H2,89,94,96,99)(H3,85,88,98,100,112)/t49-,56+,62-,64-,73+/m0/s1
• InChIKey: PSPPRSFVTKKWGJ-GIPXRCONSA-N
• XLogP: 9.66
• TPSA: 469.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.45
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid (CID 164602869) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](NC(=O)CCCCn3cc(CNC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)nn3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid?

The InChIKey is PSPPRSFVTKKWGJ-GIPXRCONSA-N. The full InChI is InChI=1S/C83H102ClN21O13S2/c1-46(2)118-65-38-59(48(5)36-63(65)96-82-89-42-60(84)74(99-82)94-61-16-11-12-17-66(61)120(116,117)47(3)4)52-31-34-103(35-32-52)70(109)20-15-19-69(108)97-73(83(8,9)10)79(113)105-44-56(37-64(105)77(111)91-49(6)51-21-23-53(24-22-51)72-50(7)90-45-119-72)92-68(107)18-13-14-33-104-43-58(101-102-104)41-87-67(106)30-29-62(80(114)115)95-76(110)54-25-27-55(28-26-54)86-39-57-40-88-75-71(93-57)78(112)100-81(85)98-75/h11-12,16-17,21-28,36,38,40,42-43,45-47,49,52,56,62,64,73,86H,13-15,18-20,29-35,37,39,41,44H2,1-10H3,(H,87,106)(H,91,111)(H,92,107)(H,95,110)(H,97,108)(H,114,115)(H2,89,94,96,99)(H3,85,88,98,100,112)/t49-,56+,62-,64-,73+/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 1701.45 g/mol, XLogP of 9.66, 36 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[5-[[(3R,5S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]amino]-5-oxopentyl]triazol-4-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164602869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).