(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate

C136H124Cl7N9O19 — CID 157499563

IUPAC(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate
SMILESClC[C@@H]1CNc2cc(OCc3ccccc3)c3ccccc3c21.N[C@@H](CCC(=O)Cl)C(=O)Cl.N[C@@H](CCC(=O)O)C(=O)O.O=C(N[C@@H](CCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](CCC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)C(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C60H51Cl2N3O6.C46H39Cl2N3O6.C20H18ClNO.C5H7Cl2NO2.C5H9NO4/c61-31-40-33-64(52-29-54(69-35-38-15-3-1-4-16-38)46-23-11-13-25-48(46)57(40)52)56(66)28-27-51(63-60(68)71-37-50-44-21-9-7-19-42(44)43-20-8-10-22-45(43)50)59(67)65-34-41(32-62)58-49-26-14-12-24-47(49)55(30-53(58)65)70-36-39-17-5-2-6-18-39;47-21-26-23-50(38-19-40(52)32-13-5-7-15-34(32)43(26)38)42(54)18-17-37(45(55)51-24-27(22-48)44-35-16-8-6-14-33(35)41(53)20-39(44)51)49-46(56)57-25-36-30-11-3-1-9-28(30)29-10-2-4-12-31(29)36;21-11-15-12-22-18-10-19(23-13-14-6-2-1-3-7-14)16-8-4-5-9-17(16)20(15)18;6-4(9)2-1-3(8)5(7)10;6-3(5(9)10)1-2-4(7)8/h1-26,29-30,40-41,50-51H,27-28,31-37H2,(H,63,68);1-16,19-20,26-27,36-37,52-53H,17-18,21-25H2,(H,49,56);1-10,15,22H,11-13H2;3H,1-2,8H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t40-,41-,51+;26-,27-,37+;15-;2*3-/m11100/s1
InChIKeyBYGAZYXKVKNBNX-NDFNQXLESA-N
MW2436.70 g/mol
LogP27.06
Rot. Bonds36

About (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate

(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 157499563) has the molecular formula C136H124Cl7N9O19 and a molecular weight of 2436.70 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate
PubChem CID157499563
Molecular FormulaC136H124Cl7N9O19
Molecular Weight2436.70 g/mol
Exact Mass2431.68
IUPAC Name(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate
SMILESClC[C@@H]1CNc2cc(OCc3ccccc3)c3ccccc3c21.N[C@@H](CCC(=O)Cl)C(=O)Cl.N[C@@H](CCC(=O)O)C(=O)O.O=C(N[C@@H](CCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](CCC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)C(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C60H51Cl2N3O6.C46H39Cl2N3O6.C20H18ClNO.C5H7Cl2NO2.C5H9NO4/c61-31-40-33-64(52-29-54(69-35-38-15-3-1-4-16-38)46-23-11-13-25-48(46)57(40)52)56(66)28-27-51(63-60(68)71-37-50-44-21-9-7-19-42(44)43-20-8-10-22-45(43)50)59(67)65-34-41(32-62)58-49-26-14-12-24-47(49)55(30-53(58)65)70-36-39-17-5-2-6-18-39;47-21-26-23-50(38-19-40(52)32-13-5-7-15-34(32)43(26)38)42(54)18-17-37(45(55)51-24-27(22-48)44-35-16-8-6-14-33(35)41(53)20-39(44)51)49-46(56)57-25-36-30-11-3-1-9-28(30)29-10-2-4-12-31(29)36;21-11-15-12-22-18-10-19(23-13-14-6-2-1-3-7-14)16-8-4-5-9-17(16)20(15)18;6-4(9)2-1-3(8)5(7)10;6-3(5(9)10)1-2-4(7)8/h1-26,29-30,40-41,50-51H,27-28,31-37H2,(H,63,68);1-16,19-20,26-27,36-37,52-53H,17-18,21-25H2,(H,49,56);1-10,15,22H,11-13H2;3H,1-2,8H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t40-,41-,51+;26-,27-,37+;15-;2*3-/m11100/s1
InChIKeyBYGAZYXKVKNBNX-NDFNQXLESA-N
XLogP27.06
TPSA398.86 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002436.70
LogP ≤ 527.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate (CID 157499563) is (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate is ClC[C@@H]1CNc2cc(OCc3ccccc3)c3ccccc3c21.N[C@@H](CCC(=O)Cl)C(=O)Cl.N[C@@H](CCC(=O)O)C(=O)O.O=C(N[C@@H](CCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](CCC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)C(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is BYGAZYXKVKNBNX-NDFNQXLESA-N. The full InChI is InChI=1S/C60H51Cl2N3O6.C46H39Cl2N3O6.C20H18ClNO.C5H7Cl2NO2.C5H9NO4/c61-31-40-33-64(52-29-54(69-35-38-15-3-1-4-16-38)46-23-11-13-25-48(46)57(40)52)56(66)28-27-51(63-60(68)71-37-50-44-21-9-7-19-42(44)43-20-8-10-22-45(43)50)59(67)65-34-41(32-62)58-49-26-14-12-24-47(49)55(30-53(58)65)70-36-39-17-5-2-6-18-39;47-21-26-23-50(38-19-40(52)32-13-5-7-15-34(32)43(26)38)42(54)18-17-37(45(55)51-24-27(22-48)44-35-16-8-6-14-33(35)41(53)20-39(44)51)49-46(56)57-25-36-30-11-3-1-9-28(30)29-10-2-4-12-31(29)36;21-11-15-12-22-18-10-19(23-13-14-6-2-1-3-7-14)16-8-4-5-9-17(16)20(15)18;6-4(9)2-1-3(8)5(7)10;6-3(5(9)10)1-2-4(7)8/h1-26,29-30,40-41,50-51H,27-28,31-37H2,(H,63,68);1-16,19-20,26-27,36-37,52-53H,17-18,21-25H2,(H,49,56);1-10,15,22H,11-13H2;3H,1-2,8H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t40-,41-,51+;26-,27-,37+;15-;2*3-/m11100/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate?
(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 2436.70 g/mol, XLogP of 27.06, 36 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 157499563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).