methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate

C26H38N4O11S — CID 10326459

IUPACmethyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)NS(=O)(=O)O[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H38N4O11S/c1-16(2)14-19(27-25(34)40-15-18-10-7-6-8-11-18)23(32)30-13-9-12-20(30)22(31)28-21(24(33)38-4)17(3)41-42(36,37)29-26(35)39-5/h6-8,10-11,16-17,19-21H,9,12-15H2,1-5H3,(H,27,34)(H,28,31)(H,29,35)/t17-,19+,20+,21+/m1/s1
InChIKeyTYFLYCWHEDWXLC-HZEGPAAWSA-N
MW614.67 g/mol
LogP0.98
Rot. Bonds13

About methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate

methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 10326459) has the molecular formula C26H38N4O11S and a molecular weight of 614.67 g/mol. Its IUPAC name is methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID10326459
Molecular FormulaC26H38N4O11S
Molecular Weight614.67 g/mol
Exact Mass614.23
IUPAC Namemethyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)NS(=O)(=O)O[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H38N4O11S/c1-16(2)14-19(27-25(34)40-15-18-10-7-6-8-11-18)23(32)30-13-9-12-20(30)22(31)28-21(24(33)38-4)17(3)41-42(36,37)29-26(35)39-5/h6-8,10-11,16-17,19-21H,9,12-15H2,1-5H3,(H,27,34)(H,28,31)(H,29,35)/t17-,19+,20+,21+/m1/s1
InChIKeyTYFLYCWHEDWXLC-HZEGPAAWSA-N
XLogP0.98
TPSA195.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 118988763
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57170344
(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate
CID 11421591
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
CID 175918212
[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
CID 118934174
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 11037193
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate (CID 10326459) is methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)NS(=O)(=O)O[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is TYFLYCWHEDWXLC-HZEGPAAWSA-N. The full InChI is InChI=1S/C26H38N4O11S/c1-16(2)14-19(27-25(34)40-15-18-10-7-6-8-11-18)23(32)30-13-9-12-20(30)22(31)28-21(24(33)38-4)17(3)41-42(36,37)29-26(35)39-5/h6-8,10-11,16-17,19-21H,9,12-15H2,1-5H3,(H,27,34)(H,28,31)(H,29,35)/t17-,19+,20+,21+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 614.67 g/mol, XLogP of 0.98, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 10326459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).