(2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)

C110H150F24N24O23S — CID 158294285

About (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)

(2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158294285) has the molecular formula C110H150F24N24O23S and a molecular weight of 2664.57 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158294285
• Molecular Formula: C110H150F24N24O23S
• Molecular Weight: 2664.57 g/mol
• Exact Mass: 2663.06
• IUPAC Name: (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C.C.C.C.C.C.FC(F)F.FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(C(=O)NC/C=C/c2cccc(/C(N)=N/[H])c2)cc1.[H]/N=C(\N)c1ccc(C(=O)NCCCc2cccc(/C(N)=N/[H])c2)cc1.[H]/N=C(\N)c1ccc(C(=O)NCCSc2cccc(/C(N)=N/[H])c2)cc1.[H]/N=C(\N)c1cccc(OCCCNC(=O)[C@@H](N)CCCCN)c1.[H]/N=C(\N)c1cccc(OCCCNC(=O)[C@H](N)Cc2ccccc2)c1
• InChI: InChI=1S/C19H24N4O2.C18H21N5O.C18H19N5O.C17H19N5OS.C16H27N5O2.4C2HF3O2.4CHF3.4CH2O2.6CH4/c20-17(12-14-6-2-1-3-7-14)19(24)23-10-5-11-25-16-9-4-8-15(13-16)18(21)22;2*19-16(20)13-6-8-14(9-7-13)18(24)23-10-2-4-12-3-1-5-15(11-12)17(21)22;18-15(19)11-4-6-12(7-5-11)17(23)22-8-9-24-14-3-1-2-13(10-14)16(20)21;17-8-2-1-7-14(18)16(22)21-9-4-10-23-13-6-3-5-12(11-13)15(19)20;4*3-2(4,5)1(6)7;4*2-1(3)4;4*2-1-3;;;;;;/h1-4,6-9,13,17H,5,10-12,20H2,(H3,21,22)(H,23,24);1,3,5-9,11H,2,4,10H2,(H3,19,20)(H3,21,22)(H,23,24);1-9,11H,10H2,(H3,19,20)(H3,21,22)(H,23,24);1-7,10H,8-9H2,(H3,18,19)(H3,20,21)(H,22,23);3,5-6,11,14H,1-2,4,7-10,17-18H2,(H3,19,20)(H,21,22);4*(H,6,7);4*1H;4*1H,(H,2,3);6*1H4/b;;4-2+;;;;;;;;;;;;;;;;;;;;/t17-;;;;14-;;;;;;;;;;;;;;;;;;/m1...0................../s1
• InChIKey: QVGQDTNJUZGOOM-MZULJJCBSA-N
• XLogP: 16.70
• TPSA: 939.38 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2664.57
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid) (CID 158294285) is (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid) is C.C.C.C.C.C.FC(F)F.FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(C(=O)NC/C=C/c2cccc(/C(N)=N/[H])c2)cc1.[H]/N=C(\N)c1ccc(C(=O)NCCCc2cccc(/C(N)=N/[H])c2)cc1.[H]/N=C(\N)c1ccc(C(=O)NCCSc2cccc(/C(N)=N/[H])c2)cc1.[H]/N=C(\N)c1cccc(OCCCNC(=O)[C@@H](N)CCCCN)c1.[H]/N=C(\N)c1cccc(OCCCNC(=O)[C@H](N)Cc2ccccc2)c1.

What is the InChIKey of (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is QVGQDTNJUZGOOM-MZULJJCBSA-N. The full InChI is InChI=1S/C19H24N4O2.C18H21N5O.C18H19N5O.C17H19N5OS.C16H27N5O2.4C2HF3O2.4CHF3.4CH2O2.6CH4/c20-17(12-14-6-2-1-3-7-14)19(24)23-10-5-11-25-16-9-4-8-15(13-16)18(21)22;2*19-16(20)13-6-8-14(9-7-13)18(24)23-10-2-4-12-3-1-5-15(11-12)17(21)22;18-15(19)11-4-6-12(7-5-11)17(23)22-8-9-24-14-3-1-2-13(10-14)16(20)21;17-8-2-1-7-14(18)16(22)21-9-4-10-23-13-6-3-5-12(11-13)15(19)20;4*3-2(4,5)1(6)7;4*2-1(3)4;4*2-1-3;;;;;;/h1-4,6-9,13,17H,5,10-12,20H2,(H3,21,22)(H,23,24);1,3,5-9,11H,2,4,10H2,(H3,19,20)(H3,21,22)(H,23,24);1-9,11H,10H2,(H3,19,20)(H3,21,22)(H,23,24);1-7,10H,8-9H2,(H3,18,19)(H3,20,21)(H,22,23);3,5-6,11,14H,1-2,4,7-10,17-18H2,(H3,19,20)(H,21,22);4*(H,6,7);4*1H;4*1H,(H,2,3);6*1H4/b;;4-2+;;;;;;;;;;;;;;;;;;;;/t17-;;;;14-;;;;;;;;;;;;;;;;;;/m1...0................../s1.

What are the key properties of (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid)?

(2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2664.57 g/mol, XLogP of 16.70, 40 rotatable bonds, 32 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]-3-phenylpropanamide;4-carbamimidoyl-N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzamide;4-carbamimidoyl-N-[3-(3-carbamimidoylphenyl)propyl]benzamide;4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;(2S)-2,6-diamino-N-[3-(3-carbamimidoylphenoxy)propyl]hexanamide;fluoroform;formic acid;methane;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158294285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).