benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate

C34H53N3O15 — CID 131736858

About benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate

benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate (PubChem CID 131736858) has the molecular formula C34H53N3O15 and a molecular weight of 743.80 g/mol. Its IUPAC name is benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 131736858
• Molecular Formula: C34H53N3O15
• Molecular Weight: 743.80 g/mol
• Exact Mass: 743.35
• IUPAC Name: benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CC[C@H](NC(CCCC=O)C(=O)OCc2ccccc2)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H53N3O15/c1-19-25(40)27(42)29(44)33(51-19)48-16-13-35-24(39)12-11-22(31(46)36-14-17-49-34-30(45)28(43)26(41)20(2)52-34)37-23(10-6-7-15-38)32(47)50-18-21-8-4-3-5-9-21/h3-5,8-9,15,19-20,22-23,25-30,33-34,37,40-45H,6-7,10-14,16-18H2,1-2H3,(H,35,39)(H,36,46)/t19-,20-,22-,23?,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1
• InChIKey: VQYZJMWSWVDQIW-QYLWQKGCSA-N
• XLogP: -2.87
• TPSA: 271.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.80
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate (CID 131736858) is benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate is C[C@@H]1O[C@@H](OCCNC(=O)CC[C@H](NC(CCCC=O)C(=O)OCc2ccccc2)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

The InChIKey is VQYZJMWSWVDQIW-QYLWQKGCSA-N. The full InChI is InChI=1S/C34H53N3O15/c1-19-25(40)27(42)29(44)33(51-19)48-16-13-35-24(39)12-11-22(31(46)36-14-17-49-34-30(45)28(43)26(41)20(2)52-34)37-23(10-6-7-15-38)32(47)50-18-21-8-4-3-5-9-21/h3-5,8-9,15,19-20,22-23,25-30,33-34,37,40-45H,6-7,10-14,16-18H2,1-2H3,(H,35,39)(H,36,46)/t19-,20-,22-,23?,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1.

What are the key properties of benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate has a molecular weight of 743.80 g/mol, XLogP of -2.87, 21 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 131736858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).