(4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid

C65H93N11O26 — CID 10260943

About (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 10260943) has the molecular formula C65H93N11O26 and a molecular weight of 1444.51 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 10260943
• Molecular Formula: C65H93N11O26
• Molecular Weight: 1444.51 g/mol
• Exact Mass: 1443.63
• IUPAC Name: (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@H]1[C@@H](OC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)OC[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
• InChI: InChI=1S/C65H93N11O26/c1-30(2)23-44(74-59(94)42(24-35-11-8-7-9-12-35)72-60(95)43(26-49(86)87)73-58(93)41(67-32(4)78)25-36-14-16-38(81)17-15-36)63(98)76-22-10-13-45(76)61(96)71-40(19-21-48(84)85)57(92)75-50(62(97)70-39(56(66)91)18-20-47(82)83)31(3)101-64-51(68-33(5)79)53(88)37(28-99-64)29-100-65-52(69-34(6)80)55(90)54(89)46(27-77)102-65/h7-9,11-12,14-17,30-31,37,39-46,50-55,64-65,77,81,88-90H,10,13,18-29H2,1-6H3,(H2,66,91)(H,67,78)(H,68,79)(H,69,80)(H,70,97)(H,71,96)(H,72,95)(H,73,93)(H,74,94)(H,75,92)(H,82,83)(H,84,85)(H,86,87)/t31?,37-,39+,40+,41+,42+,43+,44+,45+,46-,50+,51-,52-,53+,54-,55-,64-,65-/m1/s1
• InChIKey: QFNVPQROGQUJLN-JYQFZEKUSA-N
• XLogP: -5.48
• TPSA: 575.27 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.51
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid (CID 10260943) is (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@H]1[C@@H](OC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)OC[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O.

What is the InChIKey of (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is QFNVPQROGQUJLN-JYQFZEKUSA-N. The full InChI is InChI=1S/C65H93N11O26/c1-30(2)23-44(74-59(94)42(24-35-11-8-7-9-12-35)72-60(95)43(26-49(86)87)73-58(93)41(67-32(4)78)25-36-14-16-38(81)17-15-36)63(98)76-22-10-13-45(76)61(96)71-40(19-21-48(84)85)57(92)75-50(62(97)70-39(56(66)91)18-20-47(82)83)31(3)101-64-51(68-33(5)79)53(88)37(28-99-64)29-100-65-52(69-34(6)80)55(90)54(89)46(27-77)102-65/h7-9,11-12,14-17,30-31,37,39-46,50-55,64-65,77,81,88-90H,10,13,18-29H2,1-6H3,(H2,66,91)(H,67,78)(H,68,79)(H,69,80)(H,70,97)(H,71,96)(H,72,95)(H,73,93)(H,74,94)(H,75,92)(H,82,83)(H,84,85)(H,86,87)/t31?,37-,39+,40+,41+,42+,43+,44+,45+,46-,50+,51-,52-,53+,54-,55-,64-,65-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid?

(4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 1444.51 g/mol, XLogP of -5.48, 38 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 10260943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).