(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C52H76N10O19 — CID 639833

About (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 639833) has the molecular formula C52H76N10O19 and a molecular weight of 1145.23 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 639833
• Molecular Formula: C52H76N10O19
• Molecular Weight: 1145.23 g/mol
• Exact Mass: 1144.53
• IUPAC Name: (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C52H76N10O19/c1-26(2)22-33(58-44(72)29(53)23-28-10-5-4-6-11-28)50(77)60-19-7-12-34(60)47(75)55-30(15-17-39(66)67)45(73)57-32(24-38(65)59-48-41(54-27(3)64)43(71)42(70)37(25-63)81-48)46(74)56-31(16-18-40(68)69)49(76)61-20-8-13-35(61)51(78)62-21-9-14-36(62)52(79)80/h4-6,10-11,26,29-37,41-43,48,63,70-71H,7-9,12-25,53H2,1-3H3,(H,54,64)(H,55,75)(H,56,74)(H,57,73)(H,58,72)(H,59,65)(H,66,67)(H,68,69)(H,79,80)/t29-,30+,31+,32+,33-,34+,35+,36+,37-,41-,42+,43-,48+/m1/s1
• InChIKey: ODBHVUDSSYZMAV-CTIKQGFWSA-N
• XLogP: -4.22
• TPSA: 443.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.23
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 639833) is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ODBHVUDSSYZMAV-CTIKQGFWSA-N. The full InChI is InChI=1S/C52H76N10O19/c1-26(2)22-33(58-44(72)29(53)23-28-10-5-4-6-11-28)50(77)60-19-7-12-34(60)47(75)55-30(15-17-39(66)67)45(73)57-32(24-38(65)59-48-41(54-27(3)64)43(71)42(70)37(25-63)81-48)46(74)56-31(16-18-40(68)69)49(76)61-20-8-13-35(61)51(78)62-21-9-14-36(62)52(79)80/h4-6,10-11,26,29-37,41-43,48,63,70-71H,7-9,12-25,53H2,1-3H3,(H,54,64)(H,55,75)(H,56,74)(H,57,73)(H,58,72)(H,59,65)(H,66,67)(H,68,69)(H,79,80)/t29-,30+,31+,32+,33-,34+,35+,36+,37-,41-,42+,43-,48+/m1/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1145.23 g/mol, XLogP of -4.22, 27 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 639833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).