(2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide

C108H166ClI3N7O20- — CID 160939494

About (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide

(2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide (PubChem CID 160939494) has the molecular formula C108H166ClI3N7O20- and a molecular weight of 2298.71 g/mol. Its IUPAC name is (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide.

Molecular Properties

• Compound Name: (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide
• PubChem CID: 160939494
• Molecular Formula: C108H166ClI3N7O20-
• Molecular Weight: 2298.71 g/mol
• Exact Mass: 2296.90
• IUPAC Name: (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide
• SMILES: CC(C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc1ccccc1.COC1=C(OC)C(=O)C(CCCCCCCCCCOC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.COC1=C(OC)C(=O)C(CCCCCCCCCCOC(=O)Cl)=C(C)C1=O.I[I-]I
• InChI: InChI=1S/C56H86N4O11.C32H51N3O3.C20H29ClO6.I3/c1-38(2)36-43(58-55(67)71-56(6,7)8)33-32-42(37-41-26-19-17-20-27-41)54(66)60-34-25-30-46(60)53(65)59-45(52(64)57-39(3)4)29-22-18-23-31-47(61)70-35-24-16-14-12-11-13-15-21-28-44-40(5)48(62)50(68-9)51(69-10)49(44)63;1-23(2)20-25(5)16-17-27(22-26-12-7-6-8-13-26)32(38)35-19-11-15-29(35)31(37)34-28(14-9-10-18-33)30(36)21-24(3)4;1-14-15(17(23)19(26-3)18(25-2)16(14)22)12-10-8-6-4-5-7-9-11-13-27-20(21)24;1-3-2/h17,19-20,26-27,32-33,38-39,42-43,45-46H,11-16,18,21-25,28-31,34-37H2,1-10H3,(H,57,64)(H,58,67)(H,59,65);6-8,12-13,16-17,23-25,27-29H,9-11,14-15,18-22,33H2,1-5H3,(H,34,37);4-13H2,1-3H3;/q;;;-1/b33-32+;17-16+;;/t42-,43-,45+,46+;25-,27-,28+,29+;;/m11../s1
• InChIKey: CFOAZHOWYSWRKA-VZSKYDKISA-N
• XLogP: 18.24
• TPSA: 367.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 60
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.71
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide?

The IUPAC name of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide (CID 160939494) is (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide.

What is the SMILES notation for (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide?

The canonical SMILES for (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide is CC(C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc1ccccc1.COC1=C(OC)C(=O)C(CCCCCCCCCCOC(=O)CCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.COC1=C(OC)C(=O)C(CCCCCCCCCCOC(=O)Cl)=C(C)C1=O.I[I-]I.

What is the InChIKey of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide?

The InChIKey is CFOAZHOWYSWRKA-VZSKYDKISA-N. The full InChI is InChI=1S/C56H86N4O11.C32H51N3O3.C20H29ClO6.I3/c1-38(2)36-43(58-55(67)71-56(6,7)8)33-32-42(37-41-26-19-17-20-27-41)54(66)60-34-25-30-46(60)53(65)59-45(52(64)57-39(3)4)29-22-18-23-31-47(61)70-35-24-16-14-12-11-13-15-21-28-44-40(5)48(62)50(68-9)51(69-10)49(44)63;1-23(2)20-25(5)16-17-27(22-26-12-7-6-8-13-26)32(38)35-19-11-15-29(35)31(37)34-28(14-9-10-18-33)30(36)21-24(3)4;1-14-15(17(23)19(26-3)18(25-2)16(14)22)12-10-8-6-4-5-7-9-11-13-27-20(21)24;1-3-2/h17,19-20,26-27,32-33,38-39,42-43,45-46H,11-16,18,21-25,28-31,34-37H2,1-10H3,(H,57,64)(H,58,67)(H,59,65);6-8,12-13,16-17,23-25,27-29H,9-11,14-15,18-22,33H2,1-5H3,(H,34,37);4-13H2,1-3H3;/q;;;-1/b33-32+;17-16+;;/t42-,43-,45+,46+;25-,27-,28+,29+;;/m11../s1.

What are the key properties of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide?

(2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide has a molecular weight of 2298.71 g/mol, XLogP of 18.24, 60 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl carbonochloridate;triiodide is sourced from PubChem (CID 160939494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).