(2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid

C96H120N14O17S2 — CID 158386420

About (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid

(2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid (PubChem CID 158386420) has the molecular formula C96H120N14O17S2 and a molecular weight of 1806.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid
• PubChem CID: 158386420
• Molecular Formula: C96H120N14O17S2
• Molecular Weight: 1806.23 g/mol
• Exact Mass: 1804.84
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid
• SMILES: CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)C5CC6(CC(C(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)C2CC3(CC(C(=O)O)C3)C2)C(C)(C)C)cc1.O=C(O)C1CC2(C1)CC(C(=O)O)C2
• InChI: InChI=1S/C56H68N10O7S.C31H40N4O6S.C9H12O4/c1-32-43-29-58-45(61-49(43)66(40-9-7-8-10-40)53(72)46(32)34(3)67)21-39-15-16-41(28-57-39)63-17-19-64(20-18-63)52(71)38-25-56(26-38)23-37(24-56)50(69)62-48(55(4,5)6)54(73)65-30-42(68)22-44(65)51(70)59-27-35-11-13-36(14-12-35)47-33(2)60-31-74-47;1-17-24(42-16-33-17)19-7-5-18(6-8-19)14-32-27(38)23-9-22(36)15-35(23)28(39)25(30(2,3)4)34-26(37)20-10-31(11-20)12-21(13-31)29(40)41;10-7(11)5-1-9(2-5)3-6(4-9)8(12)13/h11-16,28-29,31,37-38,40,42,44,48,68H,7-10,17-27,30H2,1-6H3,(H,59,70)(H,62,69);5-8,16,20-23,25,36H,9-15H2,1-4H3,(H,32,38)(H,34,37)(H,40,41);5-6H,1-4H2,(H,10,11)(H,12,13)/t37?,38?,42-,44+,48-,56?;20?,21?,22?,23-,25+,31?;/m10./s1
• InChIKey: GWKTWYICSWDWQS-UQTYFPJESA-N
• XLogP: 10.18
• TPSA: 436.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1806.23
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid (CID 158386420) is (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid is CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(C(=O)C5CC6(CC(C(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)C2CC3(CC(C(=O)O)C3)C2)C(C)(C)C)cc1.O=C(O)C1CC2(C1)CC(C(=O)O)C2.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid?

The InChIKey is GWKTWYICSWDWQS-UQTYFPJESA-N. The full InChI is InChI=1S/C56H68N10O7S.C31H40N4O6S.C9H12O4/c1-32-43-29-58-45(61-49(43)66(40-9-7-8-10-40)53(72)46(32)34(3)67)21-39-15-16-41(28-57-39)63-17-19-64(20-18-63)52(71)38-25-56(26-38)23-37(24-56)50(69)62-48(55(4,5)6)54(73)65-30-42(68)22-44(65)51(70)59-27-35-11-13-36(14-12-35)47-33(2)60-31-74-47;1-17-24(42-16-33-17)19-7-5-18(6-8-19)14-32-27(38)23-9-22(36)15-35(23)28(39)25(30(2,3)4)34-26(37)20-10-31(11-20)12-21(13-31)29(40)41;10-7(11)5-1-9(2-5)3-6(4-9)8(12)13/h11-16,28-29,31,37-38,40,42,44,48,68H,7-10,17-27,30H2,1-6H3,(H,59,70)(H,62,69);5-8,16,20-23,25,36H,9-15H2,1-4H3,(H,32,38)(H,34,37)(H,40,41);5-6H,1-4H2,(H,10,11)(H,12,13)/t37?,38?,42-,44+,48-,56?;20?,21?,22?,23-,25+,31?;/m10./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid?

(2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid has a molecular weight of 1806.23 g/mol, XLogP of 10.18, 23 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazine-1-carbonyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;6-[[(2S)-1-[(2S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]spiro[3.3]heptane-2-carboxylic acid;spiro[3.3]heptane-2,6-dicarboxylic acid is sourced from PubChem (CID 158386420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).