(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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate

C56H95N5O20 — CID 149039438

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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate

(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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate (PubChem CID 149039438) has the molecular formula C56H95N5O20 and a molecular weight of 1158.39 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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate.

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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate
• PubChem CID: 149039438
• Molecular Formula: C56H95N5O20
• Molecular Weight: 1158.39 g/mol
• Exact Mass: 1157.66
• 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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate
• SMILES: CC(C)CC(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(=O)N1CCC[C@H]1C(=O)CC(C)C(=O)N[C@@H](C)C(=O)CC(C(=O)N[C@H](C(=O)CC(C(=O)N[C@@H](C)C(=O)[O-])C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C56H95N5O20/c1-24(2)17-33(19-39(66)43(57)32(13)78-55-29(10)49(46(69)42(23-63)79-55)81-56-48(71)47(70)45(68)41(22-62)80-56)53(75)61-16-14-15-36(61)38(65)18-28(9)50(72)58-30(11)37(64)20-34(25(3)4)52(74)60-44(27(7)8)40(67)21-35(26(5)6)51(73)59-31(12)54(76)77/h24-36,41-49,55-56,62-63,68-71H,14-23,57H2,1-13H3,(H,58,72)(H,59,73)(H,60,74)(H,76,77)/t28?,29?,30-,31-,32?,33?,34?,35?,36-,41?,42?,43-,44-,45-,46-,47-,48?,49+,55-,56-/m0/s1
• InChIKey: QHGWAGGQUOXMPF-NEEMTKJLSA-N
• XLogP: -2.53
• TPSA: 401.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.39
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate?

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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate (CID 149039438) 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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate.

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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate?

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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate is CC(C)CC(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(=O)N1CCC[C@H]1C(=O)CC(C)C(=O)N[C@@H](C)C(=O)CC(C(=O)N[C@H](C(=O)CC(C(=O)N[C@@H](C)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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate?

The InChIKey is QHGWAGGQUOXMPF-NEEMTKJLSA-N. The full InChI is InChI=1S/C56H95N5O20/c1-24(2)17-33(19-39(66)43(57)32(13)78-55-29(10)49(46(69)42(23-63)79-55)81-56-48(71)47(70)45(68)41(22-62)80-56)53(75)61-16-14-15-36(61)38(65)18-28(9)50(72)58-30(11)37(64)20-34(25(3)4)52(74)60-44(27(7)8)40(67)21-35(26(5)6)51(73)59-31(12)54(76)77/h24-36,41-49,55-56,62-63,68-71H,14-23,57H2,1-13H3,(H,58,72)(H,59,73)(H,60,74)(H,76,77)/t28?,29?,30-,31-,32?,33?,34?,35?,36-,41?,42?,43-,44-,45-,46-,47-,48?,49+,55-,56-/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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate?

(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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate has a molecular weight of 1158.39 g/mol, XLogP of -2.53, 32 rotatable bonds, 10 hydrogen bond donors, and 20 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-2-(2-methylpropyl)-4-oxoheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]amino]propanoate is sourced from PubChem (CID 149039438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).