2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid

C60H77IN6O15S — CID 163596044

About 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 163596044) has the molecular formula C60H77IN6O15S and a molecular weight of 1281.27 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 163596044
• Molecular Formula: C60H77IN6O15S
• Molecular Weight: 1281.27 g/mol
• Exact Mass: 1280.42
• IUPAC Name: 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CCN1I=C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C60H77IN6O15S/c1-6-67-49-22-11-10-20-44(49)59(2,3)50(61-67)28-24-40-16-14-17-41(54(40)82-43-18-8-7-9-19-43)25-29-51-60(4,5)45-38-42(23-27-48(45)66(51)33-15-37-83(77,78)79)55(71)63-32-34-80-35-36-81-39-52(68)62-31-13-12-21-46(56(72)73)64-58(76)65-47(57(74)75)26-30-53(69)70/h7-11,18-20,22-25,27-29,38,46-47H,6,12-17,21,26,30-37,39H2,1-5H3,(H,62,68)(H,63,71)(H,69,70)(H,72,73)(H,74,75)(H2,64,65,76)(H,77,78,79)/b28-24+,41-25+,51-29+/t46-,47?/m0/s1
• InChIKey: GTMVQBRCGGGLIV-YTDWSPIFSA-N
• XLogP: 7.94
• TPSA: 299.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1281.27
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 163596044) is 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is CCN1I=C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is GTMVQBRCGGGLIV-YTDWSPIFSA-N. The full InChI is InChI=1S/C60H77IN6O15S/c1-6-67-49-22-11-10-20-44(49)59(2,3)50(61-67)28-24-40-16-14-17-41(54(40)82-43-18-8-7-9-19-43)25-29-51-60(4,5)45-38-42(23-27-48(45)66(51)33-15-37-83(77,78)79)55(71)63-32-34-80-35-36-81-39-52(68)62-31-13-12-21-46(56(72)73)64-58(76)65-47(57(74)75)26-30-53(69)70/h7-11,18-20,22-25,27-29,38,46-47H,6,12-17,21,26,30-37,39H2,1-5H3,(H,62,68)(H,63,71)(H,69,70)(H,72,73)(H,74,75)(H2,64,65,76)(H,77,78,79)/b28-24+,41-25+,51-29+/t46-,47?/m0/s1.

What are the key properties of 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1281.27 g/mol, XLogP of 7.94, 31 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[(2E)-2-[(2E)-2-[3-[(E)-2-(2-ethyl-5,5-dimethyl-3λ3-ioda-2-azabicyclo[4.4.0]deca-1(10),3,6,8-tetraen-4-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 163596044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).