4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide

C80H102N6O19S3 — CID 176539134

About 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide

4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide (PubChem CID 176539134) has the molecular formula C80H102N6O19S3 and a molecular weight of 1547.92 g/mol. Its IUPAC name is 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide
• PubChem CID: 176539134
• Molecular Formula: C80H102N6O19S3
• Molecular Weight: 1547.92 g/mol
• Exact Mass: 1546.64
• IUPAC Name: 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2SC[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCC(=O)CC[C@@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc2ccccc2)C(=O)O)N(CCCCS(=O)(=O)[O-])c2ccccc21.O=C=O
• InChI: InChI=1S/C79H102N6O17S3.CO2/c1-78(2)61-34-17-19-36-66(61)84(47-21-23-49-104(97,98)99)69(78)44-40-57-31-25-32-58(41-45-70-79(3,4)62-35-18-20-37-67(62)85(70)48-22-24-50-105(100,101)102)73(57)103-54-65(76(94)95)82-74(91)59(51-55-27-11-9-12-28-55)53-68(87)64(52-56-29-13-10-14-30-56)81-71(88)38-16-8-6-5-7-15-33-60(86)42-43-63(75(92)93)83-77(96)80-46-26-39-72(89)90;2-1-3/h9-14,17-20,27-30,34-37,40-41,44-45,59,63-65H,5-8,15-16,21-26,31-33,38-39,42-43,46-54H2,1-4H3,(H8-,80,81,82,83,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102);/t59-,63-,64+,65-;/m1./s1
• InChIKey: AJVXAXUYDOJYFJ-GXWRQYNRSA-N
• XLogP: 11.01
• TPSA: 397.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.92
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide?

The IUPAC name of 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide (CID 176539134) is 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide.

What is the SMILES notation for 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide?

The canonical SMILES for 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2SC[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCC(=O)CC[C@@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc2ccccc2)C(=O)O)N(CCCCS(=O)(=O)[O-])c2ccccc21.O=C=O.

What is the InChIKey of 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide?

The InChIKey is AJVXAXUYDOJYFJ-GXWRQYNRSA-N. The full InChI is InChI=1S/C79H102N6O17S3.CO2/c1-78(2)61-34-17-19-36-66(61)84(47-21-23-49-104(97,98)99)69(78)44-40-57-31-25-32-58(41-45-70-79(3,4)62-35-18-20-37-67(62)85(70)48-22-24-50-105(100,101)102)73(57)103-54-65(76(94)95)82-74(91)59(51-55-27-11-9-12-28-55)53-68(87)64(52-56-29-13-10-14-30-56)81-71(88)38-16-8-6-5-7-15-33-60(86)42-43-63(75(92)93)83-77(96)80-46-26-39-72(89)90;2-1-3/h9-14,17-20,27-30,34-37,40-41,44-45,59,63-65H,5-8,15-16,21-26,31-33,38-39,42-43,46-54H2,1-4H3,(H8-,80,81,82,83,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102);/t59-,63-,64+,65-;/m1./s1.

What are the key properties of 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide?

4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide has a molecular weight of 1547.92 g/mol, XLogP of 11.01, 45 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide is sourced from PubChem (CID 176539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).