(2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate

C55H93N5O22 — CID 159009272

About (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate

(2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate (PubChem CID 159009272) has the molecular formula C55H93N5O22 and a molecular weight of 1176.36 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 159009272
• Molecular Formula: C55H93N5O22
• Molecular Weight: 1176.36 g/mol
• Exact Mass: 1175.63
• IUPAC Name: (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate
• SMILES: CC(CC(=O)[C@@H]1CCCN1C(=O)C(CC(=O)[C@@H]([NH3+])C(C)O[C@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1C)C(C)C)C(=O)N[C@@H](CO)C(=O)CC(C(=O)N[C@H](C(=O)CC(C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C55H93N5O22/c1-23(2)30(51(75)59-43(26(7)8)39(68)17-31(24(3)4)50(74)58-34(20-62)53(77)78)16-36(65)33(19-61)57-49(73)27(9)15-37(66)35-13-12-14-60(35)52(76)32(25(5)6)18-38(67)42(56)29(11)79-54-28(10)48(45(70)41(22-64)80-54)82-55-47(72)46(71)44(69)40(21-63)81-55/h23-35,40-48,54-55,61-64,69-72H,12-22,56H2,1-11H3,(H,57,73)(H,58,74)(H,59,75)(H,77,78)/t27?,28?,29?,30?,31?,32?,33-,34-,35-,40?,41?,42-,43-,44-,45-,46-,47?,48+,54-,55-/m0/s1
• InChIKey: JSHPKFLQODXIAU-FEHDPWCZSA-N
• XLogP: -4.97
• TPSA: 442.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.36
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate (CID 159009272) is (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate is CC(CC(=O)[C@@H]1CCCN1C(=O)C(CC(=O)[C@@H]([NH3+])C(C)O[C@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1C)C(C)C)C(=O)N[C@@H](CO)C(=O)CC(C(=O)N[C@H](C(=O)CC(C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate?

The InChIKey is JSHPKFLQODXIAU-FEHDPWCZSA-N. The full InChI is InChI=1S/C55H93N5O22/c1-23(2)30(51(75)59-43(26(7)8)39(68)17-31(24(3)4)50(74)58-34(20-62)53(77)78)16-36(65)33(19-61)57-49(73)27(9)15-37(66)35-13-12-14-60(35)52(76)32(25(5)6)18-38(67)42(56)29(11)79-54-28(10)48(45(70)41(22-64)80-54)82-55-47(72)46(71)44(69)40(21-63)81-55/h23-35,40-48,54-55,61-64,69-72H,12-22,56H2,1-11H3,(H,57,73)(H,58,74)(H,59,75)(H,77,78)/t27?,28?,29?,30?,31?,32?,33-,34-,35-,40?,41?,42-,43-,44-,45-,46-,47?,48+,54-,55-/m0/s1.

What are the key properties of (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate?

(2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate has a molecular weight of 1176.36 g/mol, XLogP of -4.97, 33 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S)-5-[[(5S)-5-[[4-[(2S)-1-[(5S)-5-azaniumyl-6-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-oxo-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-6-hydroxy-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 159009272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).