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

C97H151N17O18 — CID 172983937

About 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

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 (PubChem CID 172983937) has the molecular formula C97H151N17O18 and a molecular weight of 1843.38 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-[(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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172983937
• Molecular Formula: C97H151N17O18
• Molecular Weight: 1843.38 g/mol
• Exact Mass: 1842.14
• IUPAC Name: 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
• SMILES: C.C.C.CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.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](N)CN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC[C@@H](/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OC(C)(C)C.CN
• InChI: InChI=1S/C35H46N6O5.C25H28N2O6.C18H32N4O5.C15H28N4O2.CH5N.3CH4/c1-3-25(19-38-40-34(44)37-18-22-13-15-23(16-14-22)32(42)4-2)39-33(43)31-17-24(36)20-41(31)35(45)46-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30;1-25(2,3)33-23(30)26-15-12-21(22(28)29)27(13-15)24(31)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;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;;;/h5-12,19,22-25,30-31H,3-4,13-18,20-21,36H2,1-2H3,(H,39,43)(H2,37,40,44);4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29);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/b38-19+;;20-11+;18-10+;;;;/t22?,23?,24-,25+,31+;15-,21+;12?,13?,14-;11?,12?,13-;;;;/m1100..../s1
• InChIKey: OVPXMMXYEAVTKO-FIMDNVFISA-N
• XLogP: 14.03
• TPSA: 512.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.38
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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'}

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-[(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?

The IUPAC name of 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) is 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.

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-[(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?

The canonical SMILES for 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 is C.C.C.CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.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](N)CN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC[C@@H](/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OC(C)(C)C.CN.

What is the InChIKey of 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?

The InChIKey is OVPXMMXYEAVTKO-FIMDNVFISA-N. The full InChI is InChI=1S/C35H46N6O5.C25H28N2O6.C18H32N4O5.C15H28N4O2.CH5N.3CH4/c1-3-25(19-38-40-34(44)37-18-22-13-15-23(16-14-22)32(42)4-2)39-33(43)31-17-24(36)20-41(31)35(45)46-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30;1-25(2,3)33-23(30)26-15-12-21(22(28)29)27(13-15)24(31)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;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;;;/h5-12,19,22-25,30-31H,3-4,13-18,20-21,36H2,1-2H3,(H,39,43)(H2,37,40,44);4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29);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/b38-19+;;20-11+;18-10+;;;;/t22?,23?,24-,25+,31+;15-,21+;12?,13?,14-;11?,12?,13-;;;;/m1100..../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-[(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?

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 has a molecular weight of 1843.38 g/mol, XLogP of 14.03, 29 rotatable bonds, 14 hydrogen bond donors, and 22 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-[(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 is sourced from PubChem (CID 172983937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).