2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C26H45N5O12 — CID 54295333

About 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 54295333) has the molecular formula C26H45N5O12 and a molecular weight of 619.67 g/mol. Its IUPAC name is 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 54295333
• Molecular Formula: C26H45N5O12
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.31
• IUPAC Name: 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• SMILES: CCCC(=O)N[C@@H](C=O)[C@@H](OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(C(=O)O)C(C)C)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C26H45N5O12/c1-6-7-18(35)29-16(10-32)22(21(37)17(34)11-33)43-14(5)25(40)28-13(4)24(39)30-15(23(27)38)8-9-19(36)31-20(12(2)3)26(41)42/h10,12-17,20-22,33-34,37H,6-9,11H2,1-5H3,(H2,27,38)(H,28,40)(H,29,35)(H,30,39)(H,31,36)(H,41,42)/t13?,14?,15?,16-,17+,20?,21+,22+/m0/s1
• InChIKey: SAJZAHJSOCDAFP-HVJVRMPASA-N
• XLogP: -3.56
• TPSA: 283.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 54295333) is 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is CCCC(=O)N[C@@H](C=O)[C@@H](OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(C(=O)O)C(C)C)C(N)=O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is SAJZAHJSOCDAFP-HVJVRMPASA-N. The full InChI is InChI=1S/C26H45N5O12/c1-6-7-18(35)29-16(10-32)22(21(37)17(34)11-33)43-14(5)25(40)28-13(4)24(39)30-15(23(27)38)8-9-19(36)31-20(12(2)3)26(41)42/h10,12-17,20-22,33-34,37H,6-9,11H2,1-5H3,(H2,27,38)(H,28,40)(H,29,35)(H,30,39)(H,31,36)(H,41,42)/t13?,14?,15?,16-,17+,20?,21+,22+/m0/s1.

What are the key properties of 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 619.67 g/mol, XLogP of -3.56, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-4-[2-[2-[(2R,3R,4R,5R)-2-(butanoylamino)-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54295333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).