[5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate

C29H48N4O14 — CID 130424215

About [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate

[5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate (PubChem CID 130424215) has the molecular formula C29H48N4O14 and a molecular weight of 676.72 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate
• PubChem CID: 130424215
• Molecular Formula: C29H48N4O14
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.32
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate
• SMILES: CC(=O)NC(C(O)OCCOCCNC(=O)CC[C@@H](C=O)NC(=O)CC[C@H](N)C=O)C(OC(C)=O)C(OC(C)=O)C(C)COC(C)=O
• InChI: InChI=1S/C29H48N4O14/c1-17(16-45-19(3)37)27(46-20(4)38)28(47-21(5)39)26(32-18(2)36)29(42)44-13-12-43-11-10-31-24(40)9-7-23(15-35)33-25(41)8-6-22(30)14-34/h14-15,17,22-23,26-29,42H,6-13,16,30H2,1-5H3,(H,31,40)(H,32,36)(H,33,41)/t17?,22-,23-,26?,27?,28?,29?/m0/s1
• InChIKey: GAPSRMUZVQLOIS-NUQYQQLFSA-N
• XLogP: -2.21
• TPSA: 265.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate (CID 130424215) is [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate is CC(=O)NC(C(O)OCCOCCNC(=O)CC[C@@H](C=O)NC(=O)CC[C@H](N)C=O)C(OC(C)=O)C(OC(C)=O)C(C)COC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate?

The InChIKey is GAPSRMUZVQLOIS-NUQYQQLFSA-N. The full InChI is InChI=1S/C29H48N4O14/c1-17(16-45-19(3)37)27(46-20(4)38)28(47-21(5)39)26(32-18(2)36)29(42)44-13-12-43-11-10-31-24(40)9-7-23(15-35)33-25(41)8-6-22(30)14-34/h14-15,17,22-23,26-29,42H,6-13,16,30H2,1-5H3,(H,31,40)(H,32,36)(H,33,41)/t17?,22-,23-,26?,27?,28?,29?/m0/s1.

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate?

[5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate has a molecular weight of 676.72 g/mol, XLogP of -2.21, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(4S)-4-[[(4S)-4-amino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-6-hydroxy-2-methylhexyl] acetate is sourced from PubChem (CID 130424215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).