tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C60H82N14O9S — CID 134508610

About tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 134508610) has the molecular formula C60H82N14O9S and a molecular weight of 1175.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 134508610
• Molecular Formula: C60H82N14O9S
• Molecular Weight: 1175.47 g/mol
• Exact Mass: 1174.61
• IUPAC Name: tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(C(=O)N[C@H]6C[C@@H](C(=O)N[C@@H]7CCCc8ccccc87)N(C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C7CCCCC7)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C60H82N14O9S/c1-36-37(2)69-70-51(36)68-52-44-30-49(84(80,81)60(7,8)9)48(31-46(44)63-35-64-52)82-28-27-72-23-25-73(26-24-72)57-61-32-41(33-62-57)54(76)65-42-29-47(55(77)66-45-22-16-20-39-17-14-15-21-43(39)45)74(34-42)56(78)50(40-18-12-11-13-19-40)67-53(75)38(3)71(10)58(79)83-59(4,5)6/h14-15,17,21,30-33,35,38,40,42,45,47,50H,11-13,16,18-20,22-29,34H2,1-10H3,(H,65,76)(H,66,77)(H,67,75)(H2,63,64,68,69,70)/t38-,42-,45+,47-,50?/m0/s1
• InChIKey: JNZKLLNJLHCKHZ-UCUWYQDCSA-N
• XLogP: 6.49
• TPSA: 279.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.47
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 134508610) is tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(C(=O)N[C@H]6C[C@@H](C(=O)N[C@@H]7CCCc8ccccc87)N(C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C7CCCCC7)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is JNZKLLNJLHCKHZ-UCUWYQDCSA-N. The full InChI is InChI=1S/C60H82N14O9S/c1-36-37(2)69-70-51(36)68-52-44-30-49(84(80,81)60(7,8)9)48(31-46(44)63-35-64-52)82-28-27-72-23-25-73(26-24-72)57-61-32-41(33-62-57)54(76)65-42-29-47(55(77)66-45-22-16-20-39-17-14-15-21-43(39)45)74(34-42)56(78)50(40-18-12-11-13-19-40)67-53(75)38(3)71(10)58(79)83-59(4,5)6/h14-15,17,21,30-33,35,38,40,42,45,47,50H,11-13,16,18-20,22-29,34H2,1-10H3,(H,65,76)(H,66,77)(H,67,75)(H2,63,64,68,69,70)/t38-,42-,45+,47-,50?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1175.47 g/mol, XLogP of 6.49, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[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]pyrimidine-5-carbonyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134508610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).