[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

C55H72N14O8S2 — CID 130205408

IUPAC[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](NC(=O)OC(C)(C)Cc5c(C)c(N6CC[C@H](N)C6)nc6cc([C@@H]7CCCCN7C(=O)c7cc(C)ccc7NS(C)(=O)=O)nn56)C4)c(C)cn3n2)c1
InChIInChI=1S/C55H72N14O8S2/c1-33-15-17-41(62-78(7,73)74)39(25-33)52(70)66-21-11-9-13-45(66)43-27-48-58-50(35(3)30-68(48)60-43)65-24-20-38(32-65)57-54(72)77-55(5,6)29-47-36(4)51(64-23-19-37(56)31-64)59-49-28-44(61-69(47)49)46-14-10-12-22-67(46)53(71)40-26-34(2)16-18-42(40)63-79(8,75)76/h15-18,25-28,30,37-38,45-46,62-63H,9-14,19-24,29,31-32,56H2,1-8H3,(H,57,72)/t37-,38-,45-,46-/m0/s1
InChIKeyOLQFGXJZNICCPO-AUUNSLFXSA-N
MW1121.40 g/mol
LogP6.35
Rot. Bonds14

About [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 130205408) has the molecular formula C55H72N14O8S2 and a molecular weight of 1121.40 g/mol. Its IUPAC name is [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
PubChem CID130205408
Molecular FormulaC55H72N14O8S2
Molecular Weight1121.40 g/mol
Exact Mass1120.51
IUPAC Name[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](NC(=O)OC(C)(C)Cc5c(C)c(N6CC[C@H](N)C6)nc6cc([C@@H]7CCCCN7C(=O)c7cc(C)ccc7NS(C)(=O)=O)nn56)C4)c(C)cn3n2)c1
InChIInChI=1S/C55H72N14O8S2/c1-33-15-17-41(62-78(7,73)74)39(25-33)52(70)66-21-11-9-13-45(66)43-27-48-58-50(35(3)30-68(48)60-43)65-24-20-38(32-65)57-54(72)77-55(5,6)29-47-36(4)51(64-23-19-37(56)31-64)59-49-28-44(61-69(47)49)46-14-10-12-22-67(46)53(71)40-26-34(2)16-18-42(40)63-79(8,75)76/h15-18,25-28,30,37-38,45-46,62-63H,9-14,19-24,29,31-32,56H2,1-8H3,(H,57,72)/t37-,38-,45-,46-/m0/s1
InChIKeyOLQFGXJZNICCPO-AUUNSLFXSA-N
XLogP6.35
TPSA264.17 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.40
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (CID 130205408) is [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](NC(=O)OC(C)(C)Cc5c(C)c(N6CC[C@H](N)C6)nc6cc([C@@H]7CCCCN7C(=O)c7cc(C)ccc7NS(C)(=O)=O)nn56)C4)c(C)cn3n2)c1.
What is the InChIKey of [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is OLQFGXJZNICCPO-AUUNSLFXSA-N. The full InChI is InChI=1S/C55H72N14O8S2/c1-33-15-17-41(62-78(7,73)74)39(25-33)52(70)66-21-11-9-13-45(66)43-27-48-58-50(35(3)30-68(48)60-43)65-24-20-38(32-65)57-54(72)77-55(5,6)29-47-36(4)51(64-23-19-37(56)31-64)59-49-28-44(61-69(47)49)46-14-10-12-22-67(46)53(71)40-26-34(2)16-18-42(40)63-79(8,75)76/h15-18,25-28,30,37-38,45-46,62-63H,9-14,19-24,29,31-32,56H2,1-8H3,(H,57,72)/t37-,38-,45-,46-/m0/s1.
What are the key properties of [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 1121.40 g/mol, XLogP of 6.35, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 130205408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).