(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H56N5O18PS2 — CID 146256119

About (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146256119) has the molecular formula C39H56N5O18PS2 and a molecular weight of 978.00 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146256119
• Molecular Formula: C39H56N5O18PS2
• Molecular Weight: 978.00 g/mol
• Exact Mass: 977.28
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CSCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)[C@@H](N3C(=O)CC(P)C3=O)C[C@H]2COCCS(=O)(=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/C39H56N5O18PS2/c1-18(2)30(42-27(45)14-43-23(16-60-9-10-65(57,58)59)12-24(37(43)53)44-28(46)13-26(63)38(44)54)36(52)40-19(3)35(51)41-22-7-5-21(15-61-29(47)17-64-4)20(11-22)6-8-25-31(48)32(49)33(50)34(62-25)39(55)56/h5,7,11,18-19,23-26,30-34,48-50H,6,8-10,12-17,63H2,1-4H3,(H,40,52)(H,41,51)(H,42,45)(H,55,56)(H,57,58,59)/t19-,23-,24-,25-,26?,30-,31-,32+,33-,34-/m0/s1
• InChIKey: DKGXDBXHEVYVEP-MBBYTFNVSA-N
• XLogP: -2.58
• TPSA: 342.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.00
LogP ≤ 5	-2.58
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146256119) is (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CSCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)[C@@H](N3C(=O)CC(P)C3=O)C[C@H]2COCCS(=O)(=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 (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DKGXDBXHEVYVEP-MBBYTFNVSA-N. The full InChI is InChI=1S/C39H56N5O18PS2/c1-18(2)30(42-27(45)14-43-23(16-60-9-10-65(57,58)59)12-24(37(43)53)44-28(46)13-26(63)38(44)54)36(52)40-19(3)35(51)41-22-7-5-21(15-61-29(47)17-64-4)20(11-22)6-8-25-31(48)32(49)33(50)34(62-25)39(55)56/h5,7,11,18-19,23-26,30-34,48-50H,6,8-10,12-17,63H2,1-4H3,(H,40,52)(H,41,51)(H,42,45)(H,55,56)(H,57,58,59)/t19-,23-,24-,25-,26?,30-,31-,32+,33-,34-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 978.00 g/mol, XLogP of -2.58, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146256119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).