butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate

C23H42N4O10 — CID 68623201

About butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate

butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate (PubChem CID 68623201) has the molecular formula C23H42N4O10 and a molecular weight of 534.61 g/mol. Its IUPAC name is butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
• PubChem CID: 68623201
• Molecular Formula: C23H42N4O10
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.29
• IUPAC Name: butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
• SMILES: CCCCOC(=O)[C@](CCC(N)=O)(C(C)=O)N(CC(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[C@H](C)N
• InChI: InChI=1S/C23H42N4O10/c1-5-6-9-35-22(34)23(14(4)29,8-7-16(25)30)27(20(32)13(3)24)10-12(2)36-19-17(26)21(33)37-15(11-28)18(19)31/h12-13,15,17-19,21,28,31,33H,5-11,24,26H2,1-4H3,(H2,25,30)/t12?,13-,15+,17+,18+,19+,21-,23-/m0/s1
• InChIKey: TXERNNQDTWWMNV-QNJJMIOBSA-N
• XLogP: -2.73
• TPSA: 237.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate?

The IUPAC name of butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate (CID 68623201) is butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate?

The canonical SMILES for butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate is CCCCOC(=O)[C@](CCC(N)=O)(C(C)=O)N(CC(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[C@H](C)N.

What is the InChIKey of butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate?

The InChIKey is TXERNNQDTWWMNV-QNJJMIOBSA-N. The full InChI is InChI=1S/C23H42N4O10/c1-5-6-9-35-22(34)23(14(4)29,8-7-16(25)30)27(20(32)13(3)24)10-12(2)36-19-17(26)21(33)37-15(11-28)18(19)31/h12-13,15,17-19,21,28,31,33H,5-11,24,26H2,1-4H3,(H2,25,30)/t12?,13-,15+,17+,18+,19+,21-,23-/m0/s1.

What are the key properties of butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate?

butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate has a molecular weight of 534.61 g/mol, XLogP of -2.73, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-acetyl-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 68623201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).