(2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid

C86H108N14O15S — CID 159508892

About (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid

(2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid (PubChem CID 159508892) has the molecular formula C86H108N14O15S and a molecular weight of 1609.96 g/mol. Its IUPAC name is (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid
• PubChem CID: 159508892
• Molecular Formula: C86H108N14O15S
• Molecular Weight: 1609.96 g/mol
• Exact Mass: 1608.78
• IUPAC Name: (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid
• SMILES: CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)CCOCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)CCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=C(O)CCOCCC(=O)O
• InChI: InChI=1S/C55H68N8O8S.C25H30N6O2.C6H10O5/c1-34-44-31-57-48(59-52(44)63(40-9-7-8-10-40)54(70)50(34)36(3)64)27-39-16-17-41(30-56-39)60-21-23-61(24-22-60)49(68)20-26-71-25-19-42(65)28-45(55(4,5)6)53(69)62-32-43(66)29-46(62)47(67)18-13-37-11-14-38(15-12-37)51-35(2)58-33-72-51;1-16-21-15-28-22(13-18-7-8-20(14-27-18)30-11-9-26-10-12-30)29-24(21)31(19-5-3-4-6-19)25(33)23(16)17(2)32;7-5(8)1-3-11-4-2-6(9)10/h11-12,14-17,30-31,33,40,43,45-46,66H,7-10,13,18-29,32H2,1-6H3;7-8,14-15,19,26H,3-6,9-13H2,1-2H3;1-4H2,(H,7,8)(H,9,10)/t43-,45-,46+;;/m1../s1
• InChIKey: MAISHLNMCRJPNV-PXHAROKJSA-N
• XLogP: 9.83
• TPSA: 374.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.96
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	4
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)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid?

The IUPAC name of (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid (CID 159508892) is (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid.

What is the SMILES notation for (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid?

The canonical SMILES for (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid is CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)CCOCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)CCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=C(O)CCOCCC(=O)O.

What is the InChIKey of (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid?

The InChIKey is MAISHLNMCRJPNV-PXHAROKJSA-N. The full InChI is InChI=1S/C55H68N8O8S.C25H30N6O2.C6H10O5/c1-34-44-31-57-48(59-52(44)63(40-9-7-8-10-40)54(70)50(34)36(3)64)27-39-16-17-41(30-56-39)60-21-23-61(24-22-60)49(68)20-26-71-25-19-42(65)28-45(55(4,5)6)53(69)62-32-43(66)29-46(62)47(67)18-13-37-11-14-38(15-12-37)51-35(2)58-33-72-51;1-16-21-15-28-22(13-18-7-8-20(14-27-18)30-11-9-26-10-12-30)29-24(21)31(19-5-3-4-6-19)25(33)23(16)17(2)32;7-5(8)1-3-11-4-2-6(9)10/h11-12,14-17,30-31,33,40,43,45-46,66H,7-10,13,18-29,32H2,1-6H3;7-8,14-15,19,26H,3-6,9-13H2,1-2H3;1-4H2,(H,7,8)(H,9,10)/t43-,45-,46+;;/m1../s1.

What are the key properties of (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid?

(2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid has a molecular weight of 1609.96 g/mol, XLogP of 9.83, 30 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-(2-carboxyethoxy)propanoic acid is sourced from PubChem (CID 159508892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).