(4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C46H78N6O24S4 — CID 160530235

About (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 160530235) has the molecular formula C46H78N6O24S4 and a molecular weight of 1227.42 g/mol. Its IUPAC name is (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 160530235
• Molecular Formula: C46H78N6O24S4
• Molecular Weight: 1227.42 g/mol
• Exact Mass: 1226.40
• IUPAC Name: (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: CC[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSSCCCC=O)C(=O)N[C@H](CSSCCOC=O)C(=O)O
• InChI: InChI=1S/C46H78N6O24S4/c1-2-25(5-8-35(62)48-19-31(58)39(67)41(69)33(60)21-54)43(71)50-27(7-10-38(65)66)30(57)17-26(6-9-36(63)49-20-32(59)40(68)42(70)34(61)22-55)44(72)51-28(18-47-37(64)11-15-78-77-14-4-3-12-53)45(73)52-29(46(74)75)23-80-79-16-13-76-24-56/h12,24-29,31-34,39-42,54-55,58-61,67-70H,2-11,13-23H2,1H3,(H,47,64)(H,48,62)(H,49,63)(H,50,71)(H,51,72)(H,52,73)(H,65,66)(H,74,75)/t25-,26+,27-,28+,29-,31+,32+,33-,34-,39-,40-,41-,42-/m1/s1
• InChIKey: QVLFBCLXUXYZAB-ONLHLJTASA-N
• XLogP: -5.92
• TPSA: 511.94 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.42
LogP ≤ 5	-5.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 160530235) is (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is CC[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSSCCCC=O)C(=O)N[C@H](CSSCCOC=O)C(=O)O.

What is the InChIKey of (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is QVLFBCLXUXYZAB-ONLHLJTASA-N. The full InChI is InChI=1S/C46H78N6O24S4/c1-2-25(5-8-35(62)48-19-31(58)39(67)41(69)33(60)21-54)43(71)50-27(7-10-38(65)66)30(57)17-26(6-9-36(63)49-20-32(59)40(68)42(70)34(61)22-55)44(72)51-28(18-47-37(64)11-15-78-77-14-4-3-12-53)45(73)52-29(46(74)75)23-80-79-16-13-76-24-56/h12,24-29,31-34,39-42,54-55,58-61,67-70H,2-11,13-23H2,1H3,(H,47,64)(H,48,62)(H,49,63)(H,50,71)(H,51,72)(H,52,73)(H,65,66)(H,74,75)/t25-,26+,27-,28+,29-,31+,32+,33-,34-,39-,40-,41-,42-/m1/s1.

What are the key properties of (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 1227.42 g/mol, XLogP of -5.92, 49 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-7-[[(2S)-1-[[(1S)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxo-3-[3-(4-oxobutyldisulfanyl)propanoylamino]propan-2-yl]carbamoyl]-4-[[(2R)-2-ethyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 160530235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).