(2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid

C135H142Cl3F3N17O21P — CID 161045044

IUPAC(2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)N=[N+]=[N-])cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1.CCN(CC)CC.NCc1cccc(-c2cc(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1.O=C(NCc1cccc(Cl)c1F)[C@@H]1CCCN1.[N-]=[N+]=NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C34H35ClFN3O5.C29H27ClFN3O3.C21H20N4O4.C21H21NO5.C12H14ClFN2O.C12H10N3O3P.C6H15N/c1-34(2,3)44-33(42)38-19-21-7-4-8-23(15-21)26-17-22(16-24-12-14-43-31(24)26)18-29(40)39-13-6-11-28(39)32(41)37-20-25-9-5-10-27(35)30(25)36;30-24-7-2-6-22(27(24)31)17-33-29(36)25-8-3-10-34(25)26(35)15-19-13-21-9-11-37-28(21)23(14-19)20-5-1-4-18(12-20)16-32;1-21(2,3)29-20(27)23-12-13-5-4-6-14(9-13)17-11-16(19(26)24-25-22)10-15-7-8-28-18(15)17;1-21(2,3)27-20(25)22-12-13-5-4-6-14(9-13)17-11-16(19(23)24)10-15-7-8-26-18(15)17;13-9-4-1-3-8(11(9)14)7-16-12(17)10-5-2-6-15-10;13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12;1-4-7(5-2)6-3/h4-5,7-10,12,14-17,28H,6,11,13,18-20H2,1-3H3,(H,37,41)(H,38,42);1-2,4-7,9,11-14,25H,3,8,10,15-17,32H2,(H,33,36);4-11H,12H2,1-3H3,(H,23,27);4-11H,12H2,1-3H3,(H,22,25)(H,23,24);1,3-4,10,15H,2,5-7H2,(H,16,17);1-10H;4-6H2,1-3H3/t28-;25-;;;10-;;/m00..0../s1
InChIKeyUBJXCCOIHMZNNT-DOXWTIIRSA-N
MW2533.05 g/mol
LogP30.12
Rot. Bonds34

About (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid

(2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid (PubChem CID 161045044) has the molecular formula C135H142Cl3F3N17O21P and a molecular weight of 2533.05 g/mol. Its IUPAC name is (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid
PubChem CID161045044
Molecular FormulaC135H142Cl3F3N17O21P
Molecular Weight2533.05 g/mol
Exact Mass2529.93
IUPAC Name(2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)N=[N+]=[N-])cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1.CCN(CC)CC.NCc1cccc(-c2cc(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1.O=C(NCc1cccc(Cl)c1F)[C@@H]1CCCN1.[N-]=[N+]=NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C34H35ClFN3O5.C29H27ClFN3O3.C21H20N4O4.C21H21NO5.C12H14ClFN2O.C12H10N3O3P.C6H15N/c1-34(2,3)44-33(42)38-19-21-7-4-8-23(15-21)26-17-22(16-24-12-14-43-31(24)26)18-29(40)39-13-6-11-28(39)32(41)37-20-25-9-5-10-27(35)30(25)36;30-24-7-2-6-22(27(24)31)17-33-29(36)25-8-3-10-34(25)26(35)15-19-13-21-9-11-37-28(21)23(14-19)20-5-1-4-18(12-20)16-32;1-21(2,3)29-20(27)23-12-13-5-4-6-14(9-13)17-11-16(19(26)24-25-22)10-15-7-8-28-18(15)17;1-21(2,3)27-20(25)22-12-13-5-4-6-14(9-13)17-11-16(19(23)24)10-15-7-8-26-18(15)17;13-9-4-1-3-8(11(9)14)7-16-12(17)10-5-2-6-15-10;13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12;1-4-7(5-2)6-3/h4-5,7-10,12,14-17,28H,6,11,13,18-20H2,1-3H3,(H,37,41)(H,38,42);1-2,4-7,9,11-14,25H,3,8,10,15-17,32H2,(H,33,36);4-11H,12H2,1-3H3,(H,23,27);4-11H,12H2,1-3H3,(H,22,25)(H,23,24);1,3-4,10,15H,2,5-7H2,(H,16,17);1-10H;4-6H2,1-3H3/t28-;25-;;;10-;;/m00..0../s1
InChIKeyUBJXCCOIHMZNNT-DOXWTIIRSA-N
XLogP30.12
TPSA524.18 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002533.05
LogP ≤ 530.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-[5-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]ethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 146237005
tert-butyl N-[[4-[5-[2-[(3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 146249719
tert-butyl N-[[4-[5-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;hexane
CID 146237156
tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
CID 153350458
tert-butyl N-[[3-[5-(2-hydroxyethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 139560205
tert-butyl N-[[3-[4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]carbamate
CID 166517845
tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate
CID 139576507
3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 130322281
methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146236985
lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride
CID 158226138
2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid
CID 153201994
ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate
CID 166658112

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid (CID 161045044) is (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid is CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)N=[N+]=[N-])cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(C(=O)O)cc3ccoc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2cc(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1.CCN(CC)CC.NCc1cccc(-c2cc(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)cc3ccoc23)c1.O=C(NCc1cccc(Cl)c1F)[C@@H]1CCCN1.[N-]=[N+]=NP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is UBJXCCOIHMZNNT-DOXWTIIRSA-N. The full InChI is InChI=1S/C34H35ClFN3O5.C29H27ClFN3O3.C21H20N4O4.C21H21NO5.C12H14ClFN2O.C12H10N3O3P.C6H15N/c1-34(2,3)44-33(42)38-19-21-7-4-8-23(15-21)26-17-22(16-24-12-14-43-31(24)26)18-29(40)39-13-6-11-28(39)32(41)37-20-25-9-5-10-27(35)30(25)36;30-24-7-2-6-22(27(24)31)17-33-29(36)25-8-3-10-34(25)26(35)15-19-13-21-9-11-37-28(21)23(14-19)20-5-1-4-18(12-20)16-32;1-21(2,3)29-20(27)23-12-13-5-4-6-14(9-13)17-11-16(19(26)24-25-22)10-15-7-8-28-18(15)17;1-21(2,3)27-20(25)22-12-13-5-4-6-14(9-13)17-11-16(19(23)24)10-15-7-8-26-18(15)17;13-9-4-1-3-8(11(9)14)7-16-12(17)10-5-2-6-15-10;13-14-15-19(16,17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12;1-4-7(5-2)6-3/h4-5,7-10,12,14-17,28H,6,11,13,18-20H2,1-3H3,(H,37,41)(H,38,42);1-2,4-7,9,11-14,25H,3,8,10,15-17,32H2,(H,33,36);4-11H,12H2,1-3H3,(H,23,27);4-11H,12H2,1-3H3,(H,22,25)(H,23,24);1,3-4,10,15H,2,5-7H2,(H,16,17);1-10H;4-6H2,1-3H3/t28-;25-;;;10-;;/m00..0../s1.
What are the key properties of (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid?
(2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 2533.05 g/mol, XLogP of 30.12, 34 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 161045044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).