benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate

C30H39N5O11 — CID 71725665

IUPACbenzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate
SMILESCC(=O)N[C@@H](Cc1cn([C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nn1)C(=O)NC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H39N5O11/c1-16-24(44-18(3)37)25(45-19(4)38)26(46-20(5)39)28(43-16)35-14-22(33-34-35)13-23(31-17(2)36)27(40)32-30(6,7)29(41)42-15-21-11-9-8-10-12-21/h8-12,14,16,23-26,28H,13,15H2,1-7H3,(H,31,36)(H,32,40)/t16-,23-,24+,25+,26-,28-/m0/s1
InChIKeyNTSQCHWXVOLOIL-PWKDQGDMSA-N
MW645.67 g/mol
LogP0.68
Rot. Bonds12

About benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate

benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate (PubChem CID 71725665) has the molecular formula C30H39N5O11 and a molecular weight of 645.67 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate
PubChem CID71725665
Molecular FormulaC30H39N5O11
Molecular Weight645.67 g/mol
Exact Mass645.26
IUPAC Namebenzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate
SMILESCC(=O)N[C@@H](Cc1cn([C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nn1)C(=O)NC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H39N5O11/c1-16-24(44-18(3)37)25(45-19(4)38)26(46-20(5)39)28(43-16)35-14-22(33-34-35)13-23(31-17(2)36)27(40)32-30(6,7)29(41)42-15-21-11-9-8-10-12-21/h8-12,14,16,23-26,28H,13,15H2,1-7H3,(H,31,36)(H,32,40)/t16-,23-,24+,25+,26-,28-/m0/s1
InChIKeyNTSQCHWXVOLOIL-PWKDQGDMSA-N
XLogP0.68
TPSA203.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate (CID 71725665) is benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate is CC(=O)N[C@@H](Cc1cn([C@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nn1)C(=O)NC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate?
The InChIKey is NTSQCHWXVOLOIL-PWKDQGDMSA-N. The full InChI is InChI=1S/C30H39N5O11/c1-16-24(44-18(3)37)25(45-19(4)38)26(46-20(5)39)28(43-16)35-14-22(33-34-35)13-23(31-17(2)36)27(40)32-30(6,7)29(41)42-15-21-11-9-8-10-12-21/h8-12,14,16,23-26,28H,13,15H2,1-7H3,(H,31,36)(H,32,40)/t16-,23-,24+,25+,26-,28-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate?
benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate has a molecular weight of 645.67 g/mol, XLogP of 0.68, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 71725665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).