benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate

C32H39N3O12 — CID 100922815

IUPACbenzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C32H39N3O12/c1-19(36)43-18-25-28(45-20(2)37)29(46-21(3)38)27(31(42-4)47-25)35-32(41)34-24(15-22-11-7-5-8-12-22)30(40)33-16-26(39)44-17-23-13-9-6-10-14-23/h5-14,24-25,27-29,31H,15-18H2,1-4H3,(H,33,40)(H2,34,35,41)/t24-,25+,27+,28+,29+,31+/m0/s1
InChIKeyIOUQTDJQVBLJNR-YVJYRJHXSA-N
MW657.67 g/mol
LogP0.92
Rot. Bonds14

About benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate (PubChem CID 100922815) has the molecular formula C32H39N3O12 and a molecular weight of 657.67 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate
PubChem CID100922815
Molecular FormulaC32H39N3O12
Molecular Weight657.67 g/mol
Exact Mass657.25
IUPAC Namebenzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C32H39N3O12/c1-19(36)43-18-25-28(45-20(2)37)29(46-21(3)38)27(31(42-4)47-25)35-32(41)34-24(15-22-11-7-5-8-12-22)30(40)33-16-26(39)44-17-23-13-9-6-10-14-23/h5-14,24-25,27-29,31H,15-18H2,1-4H3,(H,33,40)(H2,34,35,41)/t24-,25+,27+,28+,29+,31+/m0/s1
InChIKeyIOUQTDJQVBLJNR-YVJYRJHXSA-N
XLogP0.92
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 164717568
[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 56630007
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate (CID 100922815) is benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate?
The InChIKey is IOUQTDJQVBLJNR-YVJYRJHXSA-N. The full InChI is InChI=1S/C32H39N3O12/c1-19(36)43-18-25-28(45-20(2)37)29(46-21(3)38)27(31(42-4)47-25)35-32(41)34-24(15-22-11-7-5-8-12-22)30(40)33-16-26(39)44-17-23-13-9-6-10-14-23/h5-14,24-25,27-29,31H,15-18H2,1-4H3,(H,33,40)(H2,34,35,41)/t24-,25+,27+,28+,29+,31+/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate?
benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 657.67 g/mol, XLogP of 0.92, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]carbamoylamino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 100922815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).