[1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate

C54H70N14O9S — CID 155162428

About [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate

[1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate (PubChem CID 155162428) has the molecular formula C54H70N14O9S and a molecular weight of 1091.31 g/mol. Its IUPAC name is [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• PubChem CID: 155162428
• Molecular Formula: C54H70N14O9S
• Molecular Weight: 1091.31 g/mol
• Exact Mass: 1090.52
• IUPAC Name: [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)OC(C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
• InChI: InChI=1S/C54H70N14O9S/c1-32-33(2)63-64-46(32)62-47-39-26-45(78(74,75)54(4,5)6)44(27-41(39)58-31-59-47)76-25-11-19-65-21-23-66(24-22-65)52-56-28-36(29-57-52)50(71)67-20-18-37-16-17-43(49(70)60-40-15-10-13-35-12-8-9-14-38(35)40)68(37)51(72)42(30-67)61-48(69)34(3)77-53(73)55-7/h8-9,12,14,26-29,31,34,37,40,42-43H,10-11,13,15-25,30H2,1-7H3,(H,55,73)(H,60,70)(H,61,69)(H2,58,59,62,63,64)/t34?,37-,40-,42+,43+/m1/s1
• InChIKey: UXQYXAGFLLYIII-OHXHTPQISA-N
• XLogP: 4.30
• TPSA: 279.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.31
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The IUPAC name of [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate (CID 155162428) is [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

What is the SMILES notation for [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The canonical SMILES for [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate is CNC(=O)OC(C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.

What is the InChIKey of [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The InChIKey is UXQYXAGFLLYIII-OHXHTPQISA-N. The full InChI is InChI=1S/C54H70N14O9S/c1-32-33(2)63-64-46(32)62-47-39-26-45(78(74,75)54(4,5)6)44(27-41(39)58-31-59-47)76-25-11-19-65-21-23-66(24-22-65)52-56-28-36(29-57-52)50(71)67-20-18-37-16-17-43(49(70)60-40-15-10-13-35-12-8-9-14-38(35)40)68(37)51(72)42(30-67)61-48(69)34(3)77-53(73)55-7/h8-9,12,14,26-29,31,34,37,40,42-43H,10-11,13,15-25,30H2,1-7H3,(H,55,73)(H,60,70)(H,61,69)(H2,58,59,62,63,64)/t34?,37-,40-,42+,43+/m1/s1.

What are the key properties of [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

[1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate has a molecular weight of 1091.31 g/mol, XLogP of 4.30, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate is sourced from PubChem (CID 155162428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).