4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate

C143H161Cl2N15O27 — CID 159421075

About 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate

4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate (PubChem CID 159421075) has the molecular formula C143H161Cl2N15O27 and a molecular weight of 2592.84 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate
• PubChem CID: 159421075
• Molecular Formula: C143H161Cl2N15O27
• Molecular Weight: 2592.84 g/mol
• Exact Mass: 2590.11
• IUPAC Name: 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate
• SMILES: CC(C)C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1.CC(C)C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CN(C)CCOc1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1.CN(C)CCOc1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc43)cc2c1
• InChI: InChI=1S/C44H49N5O10.C37H46N4O6.C36H41ClN4O7.C26H25ClN2O4/c1-28(2)33(13-7-24-47-43(53)57-27-38-36-11-5-3-9-34(36)35-10-4-6-12-37(35)38)41(51)48-39(14-8-23-46-42(45)52)40(50)25-29-15-17-30(18-16-29)26-58-44(54)59-32-21-19-31(20-22-32)49(55)56;1-24(2)27(35(44)41-33(14-8-19-39-36(38)45)34(43)21-25-15-17-26(22-42)18-16-25)13-7-20-40-37(46)47-23-32-30-11-5-3-9-28(30)29-10-4-6-12-31(29)32;1-36(2,3)48-35(44)40-14-12-39(13-15-40)34(43)47-30-20-28-32(27-9-7-6-8-26(27)30)24(21-37)22-41(28)33(42)31-19-23-18-25(10-11-29(23)46-31)45-17-16-38(4)5;1-28(2)9-10-32-18-7-8-23-16(11-18)12-24(33-23)26(31)29-15-17(14-27)25-20-6-4-3-5-19(20)22(30)13-21(25)29/h3-6,9-12,15-22,28,33,38-39H,7-8,13-14,23-27H2,1-2H3,(H,47,53)(H,48,51)(H3,45,46,52);3-6,9-12,15-18,24,27,32-33,42H,7-8,13-14,19-23H2,1-2H3,(H,40,46)(H,41,44)(H3,38,39,45);6-11,18-20,24H,12-17,21-22H2,1-5H3;3-8,11-13,17,30H,9-10,14-15H2,1-2H3/t33?,39-;27?,33-;24-;17-/m0011/s1
• InChIKey: LPTRTZMDKOFUNA-QCVIAICDSA-N
• XLogP: 23.54
• TPSA: 549.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2592.84
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate?

The IUPAC name of 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate (CID 159421075) is 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate?

The canonical SMILES for 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate is CC(C)C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1.CC(C)C(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CN(C)CCOc1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1.CN(C)CCOc1ccc2oc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc43)cc2c1.

What is the InChIKey of 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate?

The InChIKey is LPTRTZMDKOFUNA-QCVIAICDSA-N. The full InChI is InChI=1S/C44H49N5O10.C37H46N4O6.C36H41ClN4O7.C26H25ClN2O4/c1-28(2)33(13-7-24-47-43(53)57-27-38-36-11-5-3-9-34(36)35-10-4-6-12-37(35)38)41(51)48-39(14-8-23-46-42(45)52)40(50)25-29-15-17-30(18-16-29)26-58-44(54)59-32-21-19-31(20-22-32)49(55)56;1-24(2)27(35(44)41-33(14-8-19-39-36(38)45)34(43)21-25-15-17-26(22-42)18-16-25)13-7-20-40-37(46)47-23-32-30-11-5-3-9-28(30)29-10-4-6-12-31(29)32;1-36(2,3)48-35(44)40-14-12-39(13-15-40)34(43)47-30-20-28-32(27-9-7-6-8-26(27)30)24(21-37)22-41(28)33(42)31-19-23-18-25(10-11-29(23)46-31)45-17-16-38(4)5;1-28(2)9-10-32-18-7-8-23-16(11-18)12-24(33-23)26(31)29-15-17(14-27)25-20-6-4-3-5-19(20)22(30)13-21(25)29/h3-6,9-12,15-22,28,33,38-39H,7-8,13-14,23-27H2,1-2H3,(H,47,53)(H,48,51)(H3,45,46,52);3-6,9-12,15-18,24,27,32-33,42H,7-8,13-14,19-23H2,1-2H3,(H,40,46)(H,41,44)(H3,38,39,45);6-11,18-20,24H,12-17,21-22H2,1-5H3;3-8,11-13,17,30H,9-10,14-15H2,1-2H3/t33?,39-;27?,33-;24-;17-/m0011/s1.

What are the key properties of 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate?

4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate has a molecular weight of 2592.84 g/mol, XLogP of 23.54, 50 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] piperazine-1,4-dicarboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone;9H-fluoren-9-ylmethyl N-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methylhexyl]carbamate is sourced from PubChem (CID 159421075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).