[(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate

C29H53N5O11S — CID 155451261

About [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate

[(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate (PubChem CID 155451261) has the molecular formula C29H53N5O11S and a molecular weight of 679.83 g/mol. Its IUPAC name is [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate.

Molecular Properties

• Compound Name: [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate
• PubChem CID: 155451261
• Molecular Formula: C29H53N5O11S
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.35
• IUPAC Name: [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate
• SMILES: CC(=O)OCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)NCC(N)=O)OC(C)=O
• InChI: InChI=1S/C29H53N5O11S/c1-19(36)42-12-8-21(45-20(2)37)17-46-18-22(30)26(40)34-23(16-35)27(41)32-11-14-44-29(5,6)10-13-43-28(3,4)9-7-25(39)33-15-24(31)38/h21-23,35H,7-18,30H2,1-6H3,(H2,31,38)(H,32,41)(H,33,39)(H,34,40)/t21-,22+,23+/m1/s1
• InChIKey: KFWSSMVLDMYNGF-VJBWXMMDSA-N
• XLogP: -1.11
• TPSA: 247.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?

The IUPAC name of [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate (CID 155451261) is [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate.

What is the SMILES notation for [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?

The canonical SMILES for [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate is CC(=O)OCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)NCC(N)=O)OC(C)=O.

What is the InChIKey of [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?

The InChIKey is KFWSSMVLDMYNGF-VJBWXMMDSA-N. The full InChI is InChI=1S/C29H53N5O11S/c1-19(36)42-12-8-21(45-20(2)37)17-46-18-22(30)26(40)34-23(16-35)27(41)32-11-14-44-29(5,6)10-13-43-28(3,4)9-7-25(39)33-15-24(31)38/h21-23,35H,7-18,30H2,1-6H3,(H2,31,38)(H,32,41)(H,33,39)(H,34,40)/t21-,22+,23+/m1/s1.

What are the key properties of [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate?

[(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate has a molecular weight of 679.83 g/mol, XLogP of -1.11, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-acetyloxy-4-[(2R)-2-amino-3-[[(2S)-1-[2-[4-[5-[(2-amino-2-oxoethyl)amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylbutyl] acetate is sourced from PubChem (CID 155451261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).