2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid

C92H109N11O42S4 — CID 162209349

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid (PubChem CID 162209349) has the molecular formula C92H109N11O42S4 and a molecular weight of 2169.19 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid
• PubChem CID: 162209349
• Molecular Formula: C92H109N11O42S4
• Molecular Weight: 2169.19 g/mol
• Exact Mass: 2167.56
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid
• SMILES: O=CO[C@@H](CCC(=O)O)NC(=O)N[C@H](CCC(=O)NCCOCCOCCC(=O)NC(Cc1ccccc1)C(=O)CC(CS)C(=O)C(=O)O)C(=O)O.[H]/N=c1\ccc2c(-c3ccc(C(=O)CCCN4C(=O)CC(SCC(CC(=O)C(Cc5ccccc5)NC(=O)CCOCCOCCNC(=O)CC[C@@H](NC(=O)N[C@H](CCC(=O)O)OC=O)C(=O)O)C(=O)C(=O)O)C4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C60H65N7O27S3.C32H44N4O15S/c61-38-12-10-35-50(36-11-13-39(62)55(97(88,89)90)53(36)94-52(35)54(38)96(85,86)87)34-9-8-32(26-37(34)57(78)79)42(69)7-4-20-67-48(73)28-44(56(67)77)95-29-33(51(76)59(82)83)27-43(70)41(25-31-5-2-1-3-6-31)64-46(72)18-21-91-23-24-92-22-19-63-45(71)15-14-40(58(80)81)65-60(84)66-47(93-30-68)16-17-49(74)75;37-19-51-27(8-9-28(41)42)36-32(48)35-22(30(44)45)6-7-25(39)33-11-13-50-15-14-49-12-10-26(40)34-23(16-20-4-2-1-3-5-20)24(38)17-21(18-52)29(43)31(46)47/h1-3,5-6,8-13,26,30,33,40-41,44,47,61H,4,7,14-25,27-29,62H2,(H,63,71)(H,64,72)(H,74,75)(H,78,79)(H,80,81)(H,82,83)(H2,65,66,84)(H,85,86,87)(H,88,89,90);1-5,19,21-23,27,52H,6-18H2,(H,33,39)(H,34,40)(H,41,42)(H,44,45)(H,46,47)(H2,35,36,48)/b61-38+;/t33?,40-,41?,44?,47+;21?,22-,23?,27+/m11/s1
• InChIKey: ZSQBRAOULXWAGL-STFFRPMISA-N
• XLogP: 0.98
• TPSA: 843.76 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 69
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.19
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid (CID 162209349) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid.

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid is O=CO[C@@H](CCC(=O)O)NC(=O)N[C@H](CCC(=O)NCCOCCOCCC(=O)NC(Cc1ccccc1)C(=O)CC(CS)C(=O)C(=O)O)C(=O)O.[H]/N=c1\ccc2c(-c3ccc(C(=O)CCCN4C(=O)CC(SCC(CC(=O)C(Cc5ccccc5)NC(=O)CCOCCOCCNC(=O)CC[C@@H](NC(=O)N[C@H](CCC(=O)O)OC=O)C(=O)O)C(=O)C(=O)O)C4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid?

The InChIKey is ZSQBRAOULXWAGL-STFFRPMISA-N. The full InChI is InChI=1S/C60H65N7O27S3.C32H44N4O15S/c61-38-12-10-35-50(36-11-13-39(62)55(97(88,89)90)53(36)94-52(35)54(38)96(85,86)87)34-9-8-32(26-37(34)57(78)79)42(69)7-4-20-67-48(73)28-44(56(67)77)95-29-33(51(76)59(82)83)27-43(70)41(25-31-5-2-1-3-6-31)64-46(72)18-21-91-23-24-92-22-19-63-45(71)15-14-40(58(80)81)65-60(84)66-47(93-30-68)16-17-49(74)75;37-19-51-27(8-9-28(41)42)36-32(48)35-22(30(44)45)6-7-25(39)33-11-13-50-15-14-49-12-10-26(40)34-23(16-20-4-2-1-3-5-20)24(38)17-21(18-52)29(43)31(46)47/h1-3,5-6,8-13,26,30,33,40-41,44,47,61H,4,7,14-25,27-29,62H2,(H,63,71)(H,64,72)(H,74,75)(H,78,79)(H,80,81)(H,82,83)(H2,65,66,84)(H,85,86,87)(H,88,89,90);1-5,19,21-23,27,52H,6-18H2,(H,33,39)(H,34,40)(H,41,42)(H,44,45)(H,46,47)(H2,35,36,48)/b61-38+;/t33?,40-,41?,44?,47+;21?,22-,23?,27+/m11/s1.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid has a molecular weight of 2169.19 g/mol, XLogP of 0.98, 69 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid is sourced from PubChem (CID 162209349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).