(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H48N3O13PS — CID 138645532

About (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138645532) has the molecular formula C34H48N3O13PS and a molecular weight of 769.81 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)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-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138645532
• Molecular Formula: C34H48N3O13PS
• Molecular Weight: 769.81 g/mol
• Exact Mass: 769.26
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)CC1C(=O)CC(P)C1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)S)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C34H48N3O13PS/c1-14(2)24(37-23(39)11-19-20(38)12-22(51)25(19)40)31(45)35-15(3)30(44)36-18-8-6-17(13-49-33(48)34(4,5)52)16(10-18)7-9-21-26(41)27(42)28(43)29(50-21)32(46)47/h6,8,10,14-15,19,21-22,24,26-29,41-43,52H,7,9,11-13,51H2,1-5H3,(H,35,45)(H,36,44)(H,37,39)(H,46,47)/t15-,19?,21-,22?,24-,26-,27+,28-,29-/m0/s1
• InChIKey: GDBMXFIKUFBWLF-OHQIDVFFSA-N
• XLogP: -0.32
• TPSA: 254.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.81
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_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-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)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-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138645532) is (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)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-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)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-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)[C@H](NC(=O)CC1C(=O)CC(P)C1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)S)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GDBMXFIKUFBWLF-OHQIDVFFSA-N. The full InChI is InChI=1S/C34H48N3O13PS/c1-14(2)24(37-23(39)11-19-20(38)12-22(51)25(19)40)31(45)35-15(3)30(44)36-18-8-6-17(13-49-33(48)34(4,5)52)16(10-18)7-9-21-26(41)27(42)28(43)29(50-21)32(46)47/h6,8,10,14-15,19,21-22,24,26-29,41-43,52H,7,9,11-13,51H2,1-5H3,(H,35,45)(H,36,44)(H,37,39)(H,46,47)/t15-,19?,21-,22?,24-,26-,27+,28-,29-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 769.81 g/mol, XLogP of -0.32, 15 rotatable bonds, 8 hydrogen bond donors, and 13 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-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138645532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).