(5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

C47H64N12O10S — CID 134496521

About (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

(5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (PubChem CID 134496521) has the molecular formula C47H64N12O10S and a molecular weight of 989.17 g/mol. Its IUPAC name is (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.

Molecular Properties

• Compound Name: (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
• PubChem CID: 134496521
• Molecular Formula: C47H64N12O10S
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.46
• IUPAC Name: (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCC4CCN(c5cnc(C(=O)N6CC[C@H]7CC[C@@H](C(=O)O)N7C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C47H64N12O10S/c1-26-27(2)54-55-39(26)53-40-31-19-37(70(66,67)47(7,8)9)36(20-32(31)50-25-51-40)68-24-29-13-16-57(17-14-29)38-22-48-33(21-49-38)42(61)58-18-15-30-11-12-35(44(63)64)59(30)43(62)34(23-58)52-41(60)28(3)56(10)45(65)69-46(4,5)6/h19-22,25,28-30,34-35H,11-18,23-24H2,1-10H3,(H,52,60)(H,63,64)(H2,50,51,53,54,55)/t28?,30-,34+,35+/m1/s1
• InChIKey: CLVTUPQXDIBHKG-MOHBJRRDSA-N
• XLogP: 4.40
• TPSA: 275.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.17
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?

The IUPAC name of (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (CID 134496521) is (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.

What is the SMILES notation for (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?

The canonical SMILES for (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is Cc1[nH]nc(Nc2ncnc3cc(OCC4CCN(c5cnc(C(=O)N6CC[C@H]7CC[C@@H](C(=O)O)N7C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C6)cn5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?

The InChIKey is CLVTUPQXDIBHKG-MOHBJRRDSA-N. The full InChI is InChI=1S/C47H64N12O10S/c1-26-27(2)54-55-39(26)53-40-31-19-37(70(66,67)47(7,8)9)36(20-32(31)50-25-51-40)68-24-29-13-16-57(17-14-29)38-22-48-33(21-49-38)42(61)58-18-15-30-11-12-35(44(63)64)59(30)43(62)34(23-58)52-41(60)28(3)56(10)45(65)69-46(4,5)6/h19-22,25,28-30,34-35H,11-18,23-24H2,1-10H3,(H,52,60)(H,63,64)(H2,50,51,53,54,55)/t28?,30-,34+,35+/m1/s1.

What are the key properties of (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?

(5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid has a molecular weight of 989.17 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,10aR)-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]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is sourced from PubChem (CID 134496521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).