[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]piperazin-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

C55H73N13O9S — CID 155162435

About [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]piperazin-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

[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]piperazin-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 155162435) has the molecular formula C55H73N13O9S and a molecular weight of 1092.34 g/mol. Its IUPAC name is [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]piperazin-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: [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]piperazin-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: 155162435
• Molecular Formula: C55H73N13O9S
• Molecular Weight: 1092.34 g/mol
• Exact Mass: 1091.54
• IUPAC Name: [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]piperazin-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(OCCN4CCN(c5ncc(O[C@H]6C[C@@H](C(=O)N[C@@H]7CCCc8ccccc87)N(C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)O)C7CCCCC7)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C55H73N13O9S/c1-33-34(2)63-64-48(33)62-49-41-27-46(78(74,75)55(4,5)6)45(28-43(41)58-32-59-49)76-25-24-66-20-22-67(23-21-66)53-56-29-39(30-57-53)77-38-26-44(51(70)60-42-19-13-17-36-14-11-12-18-40(36)42)68(31-38)52(71)47(37-15-9-8-10-16-37)61-50(69)35(3)65(7)54(72)73/h11-12,14,18,27-30,32,35,37-38,42,44,47H,8-10,13,15-17,19-26,31H2,1-7H3,(H,60,70)(H,61,69)(H,72,73)(H2,58,59,62,63,64)/t35?,38-,42+,44-,47-/m0/s1
• InChIKey: YRXXFXLVUFKFKF-RRDSMXADSA-N
• XLogP: 5.88
• TPSA: 270.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.34
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [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]piperazin-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 [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]piperazin-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 155162435) is [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]piperazin-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 [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]piperazin-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 [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]piperazin-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(OCCN4CCN(c5ncc(O[C@H]6C[C@@H](C(=O)N[C@@H]7CCCc8ccccc87)N(C(=O)[C@@H](NC(=O)C(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 [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]piperazin-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 YRXXFXLVUFKFKF-RRDSMXADSA-N. The full InChI is InChI=1S/C55H73N13O9S/c1-33-34(2)63-64-48(33)62-49-41-27-46(78(74,75)55(4,5)6)45(28-43(41)58-32-59-49)76-25-24-66-20-22-67(23-21-66)53-56-29-39(30-57-53)77-38-26-44(51(70)60-42-19-13-17-36-14-11-12-18-40(36)42)68(31-38)52(71)47(37-15-9-8-10-16-37)61-50(69)35(3)65(7)54(72)73/h11-12,14,18,27-30,32,35,37-38,42,44,47H,8-10,13,15-17,19-26,31H2,1-7H3,(H,60,70)(H,61,69)(H,72,73)(H2,58,59,62,63,64)/t35?,38-,42+,44-,47-/m0/s1.

What are the key properties of [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]piperazin-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?

[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]piperazin-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 1092.34 g/mol, XLogP of 5.88, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [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]piperazin-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 155162435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).