benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane

C164H202N28O17S5 — CID 160807177

IUPACbenzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CCC1(C)C.S.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N7O5.C39H45N7O3.C38H43N7O3.C32H32N6O3S.C12H23NO3.4H2S/c1-42(2,3)55-41(52)50-32(19-21-43(50,4)5)29-53-39-45-36-27-47(37-18-12-16-31-15-10-11-17-34(31)37)22-20-35(36)38(46-39)48-23-24-49(33(26-48)25-44-6)40(51)54-28-30-13-8-7-9-14-30;1-39(2)19-17-30(43(39)4)27-48-37-41-34-25-44(35-16-10-14-29-13-8-9-15-32(29)35)20-18-33(34)36(42-37)45-21-22-46(31(24-45)23-40-3)38(47)49-26-28-11-6-5-7-12-28;1-38(2)18-16-29(42-38)26-47-36-40-33-24-43(34-15-9-13-28-12-7-8-14-31(28)34)19-17-32(33)35(41-36)44-20-21-45(30(23-44)22-39-3)37(46)48-25-27-10-5-4-6-11-27;1-33-19-25-20-37(17-18-38(25)32(39)41-22-23-9-4-3-5-10-23)30-27-15-16-36(21-28(27)34-31(35-30)42(2)40)29-14-8-12-24-11-6-7-13-26(24)29;1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5;;;;/h7-18,32-33H,19-29H2,1-5H3;5-16,30-31H,17-27H2,1-2,4H3;4-15,29-30,42H,16-26H2,1-2H3;3-14,25H,15-22H2,2H3;9,14H,6-8H2,1-5H3;4*1H2/t32-,33?;30-,31?;29-,30?;;9-;;;;/m000.0..../s1
InChIKeySDVOWQHCCZRHMT-VGJDOHTMSA-N
MW2997.93 g/mol
LogP26.82
Rot. Bonds31

About benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane

benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane (PubChem CID 160807177) has the molecular formula C164H202N28O17S5 and a molecular weight of 2997.93 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Namebenzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
PubChem CID160807177
Molecular FormulaC164H202N28O17S5
Molecular Weight2997.93 g/mol
Exact Mass2995.44
IUPAC Namebenzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CCC1(C)C.S.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H51N7O5.C39H45N7O3.C38H43N7O3.C32H32N6O3S.C12H23NO3.4H2S/c1-42(2,3)55-41(52)50-32(19-21-43(50,4)5)29-53-39-45-36-27-47(37-18-12-16-31-15-10-11-17-34(31)37)22-20-35(36)38(46-39)48-23-24-49(33(26-48)25-44-6)40(51)54-28-30-13-8-7-9-14-30;1-39(2)19-17-30(43(39)4)27-48-37-41-34-25-44(35-16-10-14-29-13-8-9-15-32(29)35)20-18-33(34)36(42-37)45-21-22-46(31(24-45)23-40-3)38(47)49-26-28-11-6-5-7-12-28;1-38(2)18-16-29(42-38)26-47-36-40-33-24-43(34-15-9-13-28-12-7-8-14-31(28)34)19-17-32(33)35(41-36)44-20-21-45(30(23-44)22-39-3)37(46)48-25-27-10-5-4-6-11-27;1-33-19-25-20-37(17-18-38(25)32(39)41-22-23-9-4-3-5-10-23)30-27-15-16-36(21-28(27)34-31(35-30)42(2)40)29-14-8-12-24-11-6-7-13-26(24)29;1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5;;;;/h7-18,32-33H,19-29H2,1-5H3;5-16,30-31H,17-27H2,1-2,4H3;4-15,29-30,42H,16-26H2,1-2H3;3-14,25H,15-22H2,2H3;9,14H,6-8H2,1-5H3;4*1H2/t32-,33?;30-,31?;29-,30?;;9-;;;;/m000.0..../s1
InChIKeySDVOWQHCCZRHMT-VGJDOHTMSA-N
XLogP26.82
TPSA403.98 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms214
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002997.93
LogP ≤ 526.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
The IUPAC name of benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane (CID 160807177) is benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1[C@H](CO)CCC1(C)C.S.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC(C)(C)N3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
The InChIKey is SDVOWQHCCZRHMT-VGJDOHTMSA-N. The full InChI is InChI=1S/C43H51N7O5.C39H45N7O3.C38H43N7O3.C32H32N6O3S.C12H23NO3.4H2S/c1-42(2,3)55-41(52)50-32(19-21-43(50,4)5)29-53-39-45-36-27-47(37-18-12-16-31-15-10-11-17-34(31)37)22-20-35(36)38(46-39)48-23-24-49(33(26-48)25-44-6)40(51)54-28-30-13-8-7-9-14-30;1-39(2)19-17-30(43(39)4)27-48-37-41-34-25-44(35-16-10-14-29-13-8-9-15-32(29)35)20-18-33(34)36(42-37)45-21-22-46(31(24-45)23-40-3)38(47)49-26-28-11-6-5-7-12-28;1-38(2)18-16-29(42-38)26-47-36-40-33-24-43(34-15-9-13-28-12-7-8-14-31(28)34)19-17-32(33)35(41-36)44-20-21-45(30(23-44)22-39-3)37(46)48-25-27-10-5-4-6-11-27;1-33-19-25-20-37(17-18-38(25)32(39)41-22-23-9-4-3-5-10-23)30-27-15-16-36(21-28(27)34-31(35-30)42(2)40)29-14-8-12-24-11-6-7-13-26(24)29;1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5;;;;/h7-18,32-33H,19-29H2,1-5H3;5-16,30-31H,17-27H2,1-2,4H3;4-15,29-30,42H,16-26H2,1-2H3;3-14,25H,15-22H2,2H3;9,14H,6-8H2,1-5H3;4*1H2/t32-,33?;30-,31?;29-,30?;;9-;;;;/m000.0..../s1.
What are the key properties of benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane?
benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane has a molecular weight of 2997.93 g/mol, XLogP of 26.82, 31 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-[2-[[(2S)-5,5-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1,5,5-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (5S)-5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 160807177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).