1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C55H82N9O15S3+ — CID 91130012

About 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 91130012) has the molecular formula C55H82N9O15S3+ and a molecular weight of 1205.51 g/mol. Its IUPAC name is 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 91130012
• Molecular Formula: C55H82N9O15S3+
• Molecular Weight: 1205.51 g/mol
• Exact Mass: 1204.51
• IUPAC Name: 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NCCOCCOCC(=O)NCCOC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(OS(=O)O)ccc21
• InChI: InChI=1S/C55H81N9O15S3/c1-7-63-44-22-20-38(79-81(71)72)32-40(44)54(2,3)46(63)17-10-8-11-18-47-55(4,5)41-33-39(82(73,74)75)21-23-45(41)64(47)27-15-9-12-19-48(65)57-24-14-13-16-43(62-50(67)35-60-52(69)42(56)37-80)53(70)61-34-49(66)58-26-29-77-30-31-78-36-51(68)59-25-28-76-6/h8,10-11,17-18,20-23,32-33,42-43H,7,9,12-16,19,24-31,34-37,56H2,1-6H3,(H8-,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,74,75,80)/p+1/t42-,43-/m0/s1
• InChIKey: YBTLQFRKAVBGEO-MJPWBCPGSA-O
• XLogP: 2.37
• TPSA: 335.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 91130012) is 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NCCOCCOCC(=O)NCCOC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(OS(=O)O)ccc21.

What is the InChIKey of 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is YBTLQFRKAVBGEO-MJPWBCPGSA-O. The full InChI is InChI=1S/C55H81N9O15S3/c1-7-63-44-22-20-38(79-81(71)72)32-40(44)54(2,3)46(63)17-10-8-11-18-47-55(4,5)41-33-39(82(73,74)75)21-23-45(41)64(47)27-15-9-12-19-48(65)57-24-14-13-16-43(62-50(67)35-60-52(69)42(56)37-80)53(70)61-34-49(66)58-26-29-77-30-31-78-36-51(68)59-25-28-76-6/h8,10-11,17-18,20-23,32-33,42-43H,7,9,12-16,19,24-31,34-37,56H2,1-6H3,(H8-,57,58,59,60,61,62,65,66,67,68,69,70,71,72,73,74,75,80)/p+1/t42-,43-/m0/s1.

What are the key properties of 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 1205.51 g/mol, XLogP of 2.37, 37 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-sulfinooxyindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 91130012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).