(E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid

C43H64IN9O16 — CID 163826781

About (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid

(E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid (PubChem CID 163826781) has the molecular formula C43H64IN9O16 and a molecular weight of 1089.94 g/mol. Its IUPAC name is (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid
• PubChem CID: 163826781
• Molecular Formula: C43H64IN9O16
• Molecular Weight: 1089.94 g/mol
• Exact Mass: 1089.35
• IUPAC Name: (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid
• SMILES: O=C(O)C/C=C(/NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1I)NC(=O)C1CCC(CNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C43H64IN9O16/c44-30-6-2-1-5-29(30)21-33(40(64)47-14-4-3-7-31(41(65)66)50-43(69)51-32(42(67)68)12-13-35(55)56)49-39(63)28-10-8-27(9-11-28)22-48-34(54)25-52(17-15-45-23-36(57)58)19-20-53(26-38(61)62)18-16-46-24-37(59)60/h1-2,5-6,12,27-28,31,33,45-46H,3-4,7-11,13-26H2,(H,47,64)(H,48,54)(H,49,63)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,65,66)(H,67,68)(H2,50,51,69)/b32-12+/t27?,28?,31-,33-/m0/s1
• InChIKey: OAEBVSNMBKOBGV-IMOZHUJESA-N
• XLogP: -1.24
• TPSA: 382.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.94
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

The IUPAC name of (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid (CID 163826781) is (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid.

What is the SMILES notation for (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

The canonical SMILES for (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid is O=C(O)C/C=C(/NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1I)NC(=O)C1CCC(CNC(=O)CN(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

The InChIKey is OAEBVSNMBKOBGV-IMOZHUJESA-N. The full InChI is InChI=1S/C43H64IN9O16/c44-30-6-2-1-5-29(30)21-33(40(64)47-14-4-3-7-31(41(65)66)50-43(69)51-32(42(67)68)12-13-35(55)56)49-39(63)28-10-8-27(9-11-28)22-48-34(54)25-52(17-15-45-23-36(57)58)19-20-53(26-38(61)62)18-16-46-24-37(59)60/h1-2,5-6,12,27-28,31,33,45-46H,3-4,7-11,13-26H2,(H,47,64)(H,48,54)(H,49,63)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,65,66)(H,67,68)(H2,50,51,69)/b32-12+/t27?,28?,31-,33-/m0/s1.

What are the key properties of (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

(E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid has a molecular weight of 1089.94 g/mol, XLogP of -1.24, 35 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-(2-iodophenyl)propanoyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid is sourced from PubChem (CID 163826781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).