bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C117H137N27O39 — CID 158952161

About bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 158952161) has the molecular formula C117H137N27O39 and a molecular weight of 2545.53 g/mol. Its IUPAC name is bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 158952161
• Molecular Formula: C117H137N27O39
• Molecular Weight: 2545.53 g/mol
• Exact Mass: 2543.96
• IUPAC Name: bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: CNCCN(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.[C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2CCN3C(=O)N(C)CCN(C)C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c([N+](=O)[O-])c2)C1.[C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2ccn3C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C41H53N9O14.C24H33N3O12.C23H23N7O5.C16H20N6O.C13H8N2O7/c1-23-12-14-48(32(53)19-42-5)20-30(23)47(8)36-28-13-15-49(37(28)44-22-43-36)40(55)45(6)16-17-46(7)41(56)60-21-27-10-11-31(29(18-27)50(57)58)63-39-35(62-26(4)52)33(61-25(3)51)24(2)34(64-39)38(54)59-9;1-13-19(36-14(2)28)21(37-15(3)29)23(39-20(13)22(30)34-6)38-18-8-7-16(11-17(18)27(32)33)12-35-24(31)26(5)10-9-25-4;1-15-8-10-28(20(31)12-24-2)13-19(15)27(3)21-18-9-11-29(22(18)26-14-25-21)23(32)35-17-6-4-16(5-7-17)30(33)34;1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h10-11,18,22-24,30,33-35,39H,12-17,19-21H2,1-4,6-9H3;7-8,11,13,19-21,23,25H,9-10,12H2,1-6H3;4-7,9,11,14-15,19H,8,10,12-13H2,1,3H3;4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);1-8H/t23-,24+,30+,33+,34+,35-,39-;13-,19-,20-,21+,23+;15-,19+;11-,13+;/m1011./s1
• InChIKey: JLOJBTDPRPPHDH-QXWYHECFSA-N
• XLogP: 11.20
• TPSA: 768.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 51
• Rotatable Bonds: 37
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2545.53
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 158952161) is bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is CNCCN(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1.C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.[C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2CCN3C(=O)N(C)CCN(C)C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)c([N+](=O)[O-])c2)C1.[C-]#[N+]CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3c2ccn3C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is JLOJBTDPRPPHDH-QXWYHECFSA-N. The full InChI is InChI=1S/C41H53N9O14.C24H33N3O12.C23H23N7O5.C16H20N6O.C13H8N2O7/c1-23-12-14-48(32(53)19-42-5)20-30(23)47(8)36-28-13-15-49(37(28)44-22-43-36)40(55)45(6)16-17-46(7)41(56)60-21-27-10-11-31(29(18-27)50(57)58)63-39-35(62-26(4)52)33(61-25(3)51)24(2)34(64-39)38(54)59-9;1-13-19(36-14(2)28)21(37-15(3)29)23(39-20(13)22(30)34-6)38-18-8-7-16(11-17(18)27(32)33)12-35-24(31)26(5)10-9-25-4;1-15-8-10-28(20(31)12-24-2)13-19(15)27(3)21-18-9-11-29(22(18)26-14-25-21)23(32)35-17-6-4-16(5-7-17)30(33)34;1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h10-11,18,22-24,30,33-35,39H,12-17,19-21H2,1-4,6-9H3;7-8,11,13,19-21,23,25H,9-10,12H2,1-6H3;4-7,9,11,14-15,19H,8,10,12-13H2,1,3H3;4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);1-8H/t23-,24+,30+,33+,34+,35-,39-;13-,19-,20-,21+,23+;15-,19+;11-,13+;/m1011./s1.

What are the key properties of bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 2545.53 g/mol, XLogP of 11.20, 37 rotatable bonds, 2 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-nitrophenyl) carbonate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[2-[[4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;(4-nitrophenyl) 4-[[(3R,4R)-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158952161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).