[(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C56H74N12O9S — CID 155162399

About [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 155162399) has the molecular formula C56H74N12O9S and a molecular weight of 1091.35 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 155162399
• Molecular Formula: C56H74N12O9S
• Molecular Weight: 1091.35 g/mol
• Exact Mass: 1090.54
• IUPAC Name: [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCC4CCN(c5ncc(O[C@H]6C[C@@H](C(=O)N[C@@H]7CCCc8ccccc87)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)C7CCCCC7)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C56H74N12O9S/c1-33-34(2)64-65-49(33)63-50-42-27-47(78(74,75)56(4,5)6)46(28-44(42)59-32-60-50)76-25-22-36-20-23-67(24-21-36)54-57-29-40(30-58-54)77-39-26-45(52(70)61-43-19-13-17-37-14-11-12-18-41(37)43)68(31-39)53(71)48(38-15-9-8-10-16-38)62-51(69)35(3)66(7)55(72)73/h11-12,14,18,27-30,32,35-36,38-39,43,45,48H,8-10,13,15-17,19-26,31H2,1-7H3,(H,61,70)(H,62,69)(H,72,73)(H2,59,60,63,64,65)/t35-,39-,43+,45-,48-/m0/s1
• InChIKey: GMCNJRQVRVWNRC-SPDKQJJASA-N
• XLogP: 7.37
• TPSA: 267.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.35
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 155162399) is [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is Cc1[nH]nc(Nc2ncnc3cc(OCCC4CCN(c5ncc(O[C@H]6C[C@@H](C(=O)N[C@@H]7CCCc8ccccc87)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)C7CCCCC7)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is GMCNJRQVRVWNRC-SPDKQJJASA-N. The full InChI is InChI=1S/C56H74N12O9S/c1-33-34(2)64-65-49(33)63-50-42-27-47(78(74,75)56(4,5)6)46(28-44(42)59-32-60-50)76-25-22-36-20-23-67(24-21-36)54-57-29-40(30-58-54)77-39-26-45(52(70)61-43-19-13-17-37-14-11-12-18-41(37)43)68(31-39)53(71)48(38-15-9-8-10-16-38)62-51(69)35(3)66(7)55(72)73/h11-12,14,18,27-30,32,35-36,38-39,43,45,48H,8-10,13,15-17,19-26,31H2,1-7H3,(H,61,70)(H,62,69)(H,72,73)(H2,59,60,63,64,65)/t35-,39-,43+,45-,48-/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1091.35 g/mol, XLogP of 7.37, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-2-[(2S,4S)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperidin-1-yl]pyrimidin-5-yl]oxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 155162399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).