1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C92H141N15O18 — CID 172964743

IUPAC1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESC.C.C.CCC(=O)C1CCC(CNC(=O)N/N=C/[C@@H](N)CC)CC1.CCC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC[C@@H](/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OC(C)(C)C.CN.O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H45N5O6.C20H19NO5.C18H32N4O5.C15H28N4O2.CH5N.3CH4/c1-3-24(19-37-39-34(44)36-18-22-13-15-23(16-14-22)32(42)4-2)38-33(43)31-17-25(41)20-40(31)35(45)46-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30;22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;1-5-14(21-17(26)27-18(2,3)4)11-20-22-16(25)19-10-12-6-8-13(9-7-12)15(23)24;1-3-13(16)10-18-19-15(21)17-9-11-5-7-12(8-6-11)14(20)4-2;1-2;;;/h5-12,19,22-25,30-31,41H,3-4,13-18,20-21H2,1-2H3,(H,38,43)(H2,36,39,44);1-8,12,17-18,22H,9-11H2,(H,23,24);11-14H,5-10H2,1-4H3,(H,21,26)(H,23,24)(H2,19,22,25);10-13H,3-9,16H2,1-2H3,(H2,17,19,21);2H2,1H3;3*1H4/b37-19+;;20-11+;18-10+;;;;/t22?,23?,24-,25+,31-;12-,18+;12?,13?,14-;11?,12?,13-;;;;/m0100..../s1
InChIKeyHRNNYFNNUDZXHX-OWWFCYNCSA-N
MW1745.23 g/mol
LogP12.53
Rot. Bonds28

About 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 172964743) has the molecular formula C92H141N15O18 and a molecular weight of 1745.23 g/mol. Its IUPAC name is 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID172964743
Molecular FormulaC92H141N15O18
Molecular Weight1745.23 g/mol
Exact Mass1744.06
IUPAC Name1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESC.C.C.CCC(=O)C1CCC(CNC(=O)N/N=C/[C@@H](N)CC)CC1.CCC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC[C@@H](/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OC(C)(C)C.CN.O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H45N5O6.C20H19NO5.C18H32N4O5.C15H28N4O2.CH5N.3CH4/c1-3-24(19-37-39-34(44)36-18-22-13-15-23(16-14-22)32(42)4-2)38-33(43)31-17-25(41)20-40(31)35(45)46-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30;22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;1-5-14(21-17(26)27-18(2,3)4)11-20-22-16(25)19-10-12-6-8-13(9-7-12)15(23)24;1-3-13(16)10-18-19-15(21)17-9-11-5-7-12(8-6-11)14(20)4-2;1-2;;;/h5-12,19,22-25,30-31,41H,3-4,13-18,20-21H2,1-2H3,(H,38,43)(H2,36,39,44);1-8,12,17-18,22H,9-11H2,(H,23,24);11-14H,5-10H2,1-4H3,(H,21,26)(H,23,24)(H2,19,22,25);10-13H,3-9,16H2,1-2H3,(H2,17,19,21);2H2,1H3;3*1H4/b37-19+;;20-11+;18-10+;;;;/t22?,23?,24-,25+,31-;12-,18+;12?,13?,14-;11?,12?,13-;;;;/m0100..../s1
InChIKeyHRNNYFNNUDZXHX-OWWFCYNCSA-N
XLogP12.53
TPSA488.22 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001745.23
LogP ≤ 512.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-amino-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 172983937
4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 22955030
(3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59947471
tert-butyl (2S,4R)-4-methyl-2-[[(2S)-1-methyliminobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 91165438
4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 123946320
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-3-carboxylic acid
CID 136575884
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98041208
(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178198849
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate
CID 71028225
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 172964743) is 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is C.C.C.CCC(=O)C1CCC(CNC(=O)N/N=C/[C@@H](N)CC)CC1.CCC(=O)C1CCC(CNC(=O)N/N=C/[C@H](CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC[C@@H](/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OC(C)(C)C.CN.O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HRNNYFNNUDZXHX-OWWFCYNCSA-N. The full InChI is InChI=1S/C35H45N5O6.C20H19NO5.C18H32N4O5.C15H28N4O2.CH5N.3CH4/c1-3-24(19-37-39-34(44)36-18-22-13-15-23(16-14-22)32(42)4-2)38-33(43)31-17-25(41)20-40(31)35(45)46-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30;22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;1-5-14(21-17(26)27-18(2,3)4)11-20-22-16(25)19-10-12-6-8-13(9-7-12)15(23)24;1-3-13(16)10-18-19-15(21)17-9-11-5-7-12(8-6-11)14(20)4-2;1-2;;;/h5-12,19,22-25,30-31,41H,3-4,13-18,20-21H2,1-2H3,(H,38,43)(H2,36,39,44);1-8,12,17-18,22H,9-11H2,(H,23,24);11-14H,5-10H2,1-4H3,(H,21,26)(H,23,24)(H2,19,22,25);10-13H,3-9,16H2,1-2H3,(H2,17,19,21);2H2,1H3;3*1H4/b37-19+;;20-11+;18-10+;;;;/t22?,23?,24-,25+,31-;12-,18+;12?,13?,14-;11?,12?,13-;;;;/m0100..../s1.
What are the key properties of 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 1745.23 g/mol, XLogP of 12.53, 28 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172964743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).