(2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid

C50H60N8O6S — CID 174236995

About (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 174236995) has the molecular formula C50H60N8O6S and a molecular weight of 901.15 g/mol. Its IUPAC name is (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid
• PubChem CID: 174236995
• Molecular Formula: C50H60N8O6S
• Molecular Weight: 901.15 g/mol
• Exact Mass: 900.44
• IUPAC Name: (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@](C)(C(C)(C)C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccccc6)c5c4)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C50H60N8O6S/c1-32-13-18-38(19-14-32)65(62,63)58-26-23-39-41(29-54(7)45(59)43(39)58)34-15-20-42-40(27-34)44(50(30-51,64-37-16-17-37)35-11-9-8-10-12-35)53-46(52-42)55-24-21-36(22-25-55)56-31-49(6,48(3,4)5)57(47(60)61)28-33(56)2/h8-15,18-20,23,26-27,29,33,36-37H,16-17,21-22,24-25,28,30-31,51H2,1-7H3,(H,60,61)/t33-,49-,50?/m0/s1
• InChIKey: ULKJKDRRBADGMJ-QQBMMVMKSA-N
• XLogP: 7.33
• TPSA: 169.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.15
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid?

The IUPAC name of (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid (CID 174236995) is (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@](C)(C(C)(C)C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CN)(OC6CC6)c6ccccc6)c5c4)cn(C)c(=O)c32)cc1.

What is the InChIKey of (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid?

The InChIKey is ULKJKDRRBADGMJ-QQBMMVMKSA-N. The full InChI is InChI=1S/C50H60N8O6S/c1-32-13-18-38(19-14-32)65(62,63)58-26-23-39-41(29-54(7)45(59)43(39)58)34-15-20-42-40(27-34)44(50(30-51,64-37-16-17-37)35-11-9-8-10-12-35)53-46(52-42)55-24-21-36(22-25-55)56-31-49(6,48(3,4)5)57(47(60)61)28-33(56)2/h8-15,18-20,23,26-27,29,33,36-37H,16-17,21-22,24-25,28,30-31,51H2,1-7H3,(H,60,61)/t33-,49-,50?/m0/s1.

What are the key properties of (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid?

(2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 901.15 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[1-[4-(2-amino-1-cyclopropyloxy-1-phenylethyl)-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2-tert-butyl-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174236995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).