[(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate

C56H67N13O9S — CID 140870700

IUPAC[(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C56H67N13O9S/c1-33-34(2)65-66-49(33)64-50-40-26-46(79(75,76)56(4,5)6)45(27-41(40)60-32-61-50)77-31-36-20-23-67(24-21-36)47-29-58-42(28-59-47)53(72)68-25-22-39-18-19-44(69(39)54(73)43(30-68)62-51(70)35(3)78-55(74)57-7)52(71)63-48(37-14-10-8-11-15-37)38-16-12-9-13-17-38/h8-17,26-29,32,35-36,39,43-44,48H,18-25,30-31H2,1-7H3,(H,57,74)(H,62,70)(H,63,71)(H2,60,61,64,65,66)/t35-,39+,43-,44-/m0/s1
InChIKeyDUROIDSZSLPGAQ-CJQMKJGJSA-N
MW1098.30 g/mol
LogP5.71
Rot. Bonds15

About [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate

[(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 140870700) has the molecular formula C56H67N13O9S and a molecular weight of 1098.30 g/mol. Its IUPAC name is [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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[(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 CID140870700
Molecular FormulaC56H67N13O9S
Molecular Weight1098.30 g/mol
Exact Mass1097.49
IUPAC Name[(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C56H67N13O9S/c1-33-34(2)65-66-49(33)64-50-40-26-46(79(75,76)56(4,5)6)45(27-41(40)60-32-61-50)77-31-36-20-23-67(24-21-36)47-29-58-42(28-59-47)53(72)68-25-22-39-18-19-44(69(39)54(73)43(30-68)62-51(70)35(3)78-55(74)57-7)52(71)63-48(37-14-10-8-11-15-37)38-16-12-9-13-17-38/h8-17,26-29,32,35-36,39,43-44,48H,18-25,30-31H2,1-7H3,(H,57,74)(H,62,70)(H,63,71)(H2,60,61,64,65,66)/t35-,39+,43-,44-/m0/s1
InChIKeyDUROIDSZSLPGAQ-CJQMKJGJSA-N
XLogP5.71
TPSA276.03 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.30
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 140870700) is [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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)O[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 DUROIDSZSLPGAQ-CJQMKJGJSA-N. The full InChI is InChI=1S/C56H67N13O9S/c1-33-34(2)65-66-49(33)64-50-40-26-46(79(75,76)56(4,5)6)45(27-41(40)60-32-61-50)77-31-36-20-23-67(24-21-36)47-29-58-42(28-59-47)53(72)68-25-22-39-18-19-44(69(39)54(73)43(30-68)62-51(70)35(3)78-55(74)57-7)52(71)63-48(37-14-10-8-11-15-37)38-16-12-9-13-17-38/h8-17,26-29,32,35-36,39,43-44,48H,18-25,30-31H2,1-7H3,(H,57,74)(H,62,70)(H,63,71)(H2,60,61,64,65,66)/t35-,39+,43-,44-/m0/s1.
What are the key properties of [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?
[(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 1098.30 g/mol, XLogP of 5.71, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-6-oxo-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 140870700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).