(2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C51H77N7O24 — CID 101245913

About (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 101245913) has the molecular formula C51H77N7O24 and a molecular weight of 1172.20 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 101245913
• Molecular Formula: C51H77N7O24
• Molecular Weight: 1172.20 g/mol
• Exact Mass: 1171.50
• IUPAC Name: (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)[C@H](O)[C@H]1O)C(N)=O
• InChI: InChI=1S/C51H77N7O24/c1-21(2)13-27(56-47(75)28(15-23-7-5-4-6-8-23)55-33(64)16-54-48(76)34(22(3)62)58-45(73)26(52)14-24-9-11-25(63)12-10-24)46(74)57-29(44(53)72)20-77-49-40(70)37(67)42(31(18-60)79-49)82-51-41(71)38(68)43(32(19-61)80-51)81-50-39(69)36(66)35(65)30(17-59)78-50/h4-12,21-22,26-32,34-43,49-51,59-63,65-71H,13-20,52H2,1-3H3,(H2,53,72)(H,54,76)(H,55,64)(H,56,75)(H,57,74)(H,58,73)/t22-,26-,27-,28-,29-,30+,31+,32+,34+,35+,36-,37+,38?,39+,40+,41+,42+,43+,49+,50+,51+/m0/s1
• InChIKey: QNOKBJANUJOJFY-KYXOOHGBSA-N
• XLogP: -9.06
• TPSA: 512.75 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.20
LogP ≤ 5	-9.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 101245913) is (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)[C@H](O)[C@H]1O)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is QNOKBJANUJOJFY-KYXOOHGBSA-N. The full InChI is InChI=1S/C51H77N7O24/c1-21(2)13-27(56-47(75)28(15-23-7-5-4-6-8-23)55-33(64)16-54-48(76)34(22(3)62)58-45(73)26(52)14-24-9-11-25(63)12-10-24)46(74)57-29(44(53)72)20-77-49-40(70)37(67)42(31(18-60)79-49)82-51-41(71)38(68)43(32(19-61)80-51)81-50-39(69)36(66)35(65)30(17-59)78-50/h4-12,21-22,26-32,34-43,49-51,59-63,65-71H,13-20,52H2,1-3H3,(H2,53,72)(H,54,76)(H,55,64)(H,56,75)(H,57,74)(H,58,73)/t22-,26-,27-,28-,29-,30+,31+,32+,34+,35+,36-,37+,38?,39+,40+,41+,42+,43+,49+,50+,51+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 1172.20 g/mol, XLogP of -9.06, 28 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2R,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 101245913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).