methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate

C36H41N3O13 — CID 154661155

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(COc3cc4c(c5ccccc35)[C@H](CO)CN4)ccc2NC(=O)[C@H](C)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H41N3O13/c1-17(37)34(44)39-25-11-10-21(16-47-27-13-26-29(22(15-40)14-38-26)24-9-7-6-8-23(24)27)12-28(25)51-36-33(50-20(4)43)31(49-19(3)42)30(48-18(2)41)32(52-36)35(45)46-5/h6-13,17,22,30-33,36,38,40H,14-16,37H2,1-5H3,(H,39,44)/t17-,22-,30-,31-,32-,33+,36+/m0/s1
InChIKeyHCZBLQNWPFWIIY-KAKPFFPKSA-N
MW723.73 g/mol
LogP2.28
Rot. Bonds12

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 154661155) has the molecular formula C36H41N3O13 and a molecular weight of 723.73 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID154661155
Molecular FormulaC36H41N3O13
Molecular Weight723.73 g/mol
Exact Mass723.26
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(COc3cc4c(c5ccccc35)[C@H](CO)CN4)ccc2NC(=O)[C@H](C)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H41N3O13/c1-17(37)34(44)39-25-11-10-21(16-47-27-13-26-29(22(15-40)14-38-26)24-9-7-6-8-23(24)27)12-28(25)51-36-33(50-20(4)43)31(49-19(3)42)30(48-18(2)41)32(52-36)35(45)46-5/h6-13,17,22,30-33,36,38,40H,14-16,37H2,1-5H3,(H,39,44)/t17-,22-,30-,31-,32-,33+,36+/m0/s1
InChIKeyHCZBLQNWPFWIIY-KAKPFFPKSA-N
XLogP2.28
TPSA220.27 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.73
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 155012685
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
CID 71315397
1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
CID 77423433
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 154661155) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc(COc3cc4c(c5ccccc35)[C@H](CO)CN4)ccc2NC(=O)[C@H](C)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is HCZBLQNWPFWIIY-KAKPFFPKSA-N. The full InChI is InChI=1S/C36H41N3O13/c1-17(37)34(44)39-25-11-10-21(16-47-27-13-26-29(22(15-40)14-38-26)24-9-7-6-8-23(24)27)12-28(25)51-36-33(50-20(4)43)31(49-19(3)42)30(48-18(2)41)32(52-36)35(45)46-5/h6-13,17,22,30-33,36,38,40H,14-16,37H2,1-5H3,(H,39,44)/t17-,22-,30-,31-,32-,33+,36+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 723.73 g/mol, XLogP of 2.28, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 154661155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).