2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate

C38H50N5O17S- — CID 167244821

About 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate

2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate (PubChem CID 167244821) has the molecular formula C38H50N5O17S- and a molecular weight of 880.90 g/mol. Its IUPAC name is 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate.

Molecular Properties

• Compound Name: 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate
• PubChem CID: 167244821
• Molecular Formula: C38H50N5O17S-
• Molecular Weight: 880.90 g/mol
• Exact Mass: 880.29
• IUPAC Name: 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)[C@@H](N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)[O-])C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H51N5O17S/c1-18(2)30(41-27(45)15-42-24(17-58-11-12-61(56)57)14-25(37(42)53)43-28(46)9-10-29(43)47)36(52)39-19(3)35(51)40-23-7-5-22(16-59-20(4)44)21(13-23)6-8-26-31(48)32(49)33(50)34(60-26)38(54)55/h5,7,9-10,13,18-19,24-26,30-34,48-50H,6,8,11-12,14-17H2,1-4H3,(H,39,52)(H,40,51)(H,41,45)(H,54,55)(H,56,57)/p-1/t19-,24-,25-,26-,30-,31-,32+,33-,34-/m0/s1
• InChIKey: UBKVIHORVVBNIT-WGMUTKEQSA-M
• XLogP: -3.01
• TPSA: 327.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.90
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate?

The IUPAC name of 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate (CID 167244821) is 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate.

What is the SMILES notation for 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate?

The canonical SMILES for 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate is CC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)[C@@H](N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)[O-])C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate?

The InChIKey is UBKVIHORVVBNIT-WGMUTKEQSA-M. The full InChI is InChI=1S/C38H51N5O17S/c1-18(2)30(41-27(45)15-42-24(17-58-11-12-61(56)57)14-25(37(42)53)43-28(46)9-10-29(43)47)36(52)39-19(3)35(51)40-23-7-5-22(16-59-20(4)44)21(13-23)6-8-26-31(48)32(49)33(50)34(60-26)38(54)55/h5,7,9-10,13,18-19,24-26,30-34,48-50H,6,8,11-12,14-17H2,1-4H3,(H,39,52)(H,40,51)(H,41,45)(H,54,55)(H,56,57)/p-1/t19-,24-,25-,26-,30-,31-,32+,33-,34-/m0/s1.

What are the key properties of 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate?

2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate has a molecular weight of 880.90 g/mol, XLogP of -3.01, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate is sourced from PubChem (CID 167244821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).