4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate

C55H57N5O12S — CID 158840891

IUPAC4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC[C@H](C)C1=O.O=C(OCc1ccccc1)[C@@H]1CCOS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO7S.C17H20N2O3.C12H14N2O2/c28-25(32-16-18-8-2-1-3-9-18)24-14-15-34-35(30,31)27(24)26(29)33-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;1-11-7-8-19(16(11)20)15(17(21)22-2)9-12-10-18-14-6-4-3-5-13(12)14;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h1-13,23-24H,14-17H2;3-6,10-11,15,18H,7-9H2,1-2H3;2-5,7,10,14H,6,13H2,1H3/t24-;11-,15-;10-/m000/s1
InChIKeyIYFOHKDHSKFGGT-RYLMXUSOSA-N
MW1012.15 g/mol
LogP7.35
Rot. Bonds12

About 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 158840891) has the molecular formula C55H57N5O12S and a molecular weight of 1012.15 g/mol. Its IUPAC name is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate
PubChem CID158840891
Molecular FormulaC55H57N5O12S
Molecular Weight1012.15 g/mol
Exact Mass1011.37
IUPAC Name4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC[C@H](C)C1=O.O=C(OCc1ccccc1)[C@@H]1CCOS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H23NO7S.C17H20N2O3.C12H14N2O2/c28-25(32-16-18-8-2-1-3-9-18)24-14-15-34-35(30,31)27(24)26(29)33-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;1-11-7-8-19(16(11)20)15(17(21)22-2)9-12-10-18-14-6-4-3-5-13(12)14;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h1-13,23-24H,14-17H2;3-6,10-11,15,18H,7-9H2,1-2H3;2-5,7,10,14H,6,13H2,1H3/t24-;11-,15-;10-/m000/s1
InChIKeyIYFOHKDHSKFGGT-RYLMXUSOSA-N
XLogP7.35
TPSA229.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.15
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate with MolForge

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Related Compounds

[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703043
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703200
(2R,4R)-1-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionyl]-4-benzyloxy-pyrrolidine-2-carboxylic acid
CID 11801718
benzyl (2S)-3-(1H-indol-3-yl)-2-[(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-carbonyl)amino]propanoate
CID 44312256
benzyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-2-(1H-indol-3-yl)acetate
CID 46228608
Methyl 2-((2-(((benzyloxy)carbonyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-(1H-indol-3-yl)propanoate
CID 363200
Cbz-D-Trp-Phe-D-Trp-OBn
CID 15755330
H-Trp-Trp-Val-OBn
CID 53361017
H-Trp-Trp-Gln-OBn
CID 56659630
N-alpha-FMOC-L-TRYPTOPHAN
CID 44368741
H-D-Glu(OBn)(OBn)-Ala-D-Trp-Phe-D-Pro-Pro-Nle-NH2
CID 14991668
Boc-D-Trp-D-Trp-Phe-OBn
CID 15755318

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate (CID 158840891) is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate is COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC[C@H](C)C1=O.O=C(OCc1ccccc1)[C@@H]1CCOS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is IYFOHKDHSKFGGT-RYLMXUSOSA-N. The full InChI is InChI=1S/C26H23NO7S.C17H20N2O3.C12H14N2O2/c28-25(32-16-18-8-2-1-3-9-18)24-14-15-34-35(30,31)27(24)26(29)33-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;1-11-7-8-19(16(11)20)15(17(21)22-2)9-12-10-18-14-6-4-3-5-13(12)14;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h1-13,23-24H,14-17H2;3-6,10-11,15,18H,7-9H2,1-2H3;2-5,7,10,14H,6,13H2,1H3/t24-;11-,15-;10-/m000/s1.
What are the key properties of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?
4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 1012.15 g/mol, XLogP of 7.35, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 158840891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).