benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate

C36H47N5O10S2 — CID 69445803

IUPACbenzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate
SMILESCOc1ccc(NS(=O)(=O)C2CN(C(=O)N[C@H](CS(=O)(=O)Cc3ccccc3)C(=O)NCCCCCCNC(=O)OCc3ccccc3)CCO2)cc1
InChIInChI=1S/C36H47N5O10S2/c1-49-31-18-16-30(17-19-31)40-53(47,48)33-24-41(22-23-50-33)35(43)39-32(27-52(45,46)26-29-14-8-5-9-15-29)34(42)37-20-10-2-3-11-21-38-36(44)51-25-28-12-6-4-7-13-28/h4-9,12-19,32-33,40H,2-3,10-11,20-27H2,1H3,(H,37,42)(H,38,44)(H,39,43)/t32-,33?/m1/s1
InChIKeyXOCLLRPAOIASOK-KWRHIPAJSA-N
MW773.93 g/mol
LogP3.39
Rot. Bonds19

About benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate

benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate (PubChem CID 69445803) has the molecular formula C36H47N5O10S2 and a molecular weight of 773.93 g/mol. Its IUPAC name is benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate
PubChem CID69445803
Molecular FormulaC36H47N5O10S2
Molecular Weight773.93 g/mol
Exact Mass773.28
IUPAC Namebenzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate
SMILESCOc1ccc(NS(=O)(=O)C2CN(C(=O)N[C@H](CS(=O)(=O)Cc3ccccc3)C(=O)NCCCCCCNC(=O)OCc3ccccc3)CCO2)cc1
InChIInChI=1S/C36H47N5O10S2/c1-49-31-18-16-30(17-19-31)40-53(47,48)33-24-41(22-23-50-33)35(43)39-32(27-52(45,46)26-29-14-8-5-9-15-29)34(42)37-20-10-2-3-11-21-38-36(44)51-25-28-12-6-4-7-13-28/h4-9,12-19,32-33,40H,2-3,10-11,20-27H2,1H3,(H,37,42)(H,38,44)(H,39,43)/t32-,33?/m1/s1
InChIKeyXOCLLRPAOIASOK-KWRHIPAJSA-N
XLogP3.39
TPSA198.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.93
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate with MolForge

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Related Compounds

N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 91096600
benzyl N-[5-amino-6-[(4-methoxyphenyl)sulfamoyl]hexyl]carbamate
CID 69442580
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl] morpholine-4-carboxylate
CID 57046611
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate?
The IUPAC name of benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate (CID 69445803) is benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate?
The canonical SMILES for benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate is COc1ccc(NS(=O)(=O)C2CN(C(=O)N[C@H](CS(=O)(=O)Cc3ccccc3)C(=O)NCCCCCCNC(=O)OCc3ccccc3)CCO2)cc1.
What is the InChIKey of benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate?
The InChIKey is XOCLLRPAOIASOK-KWRHIPAJSA-N. The full InChI is InChI=1S/C36H47N5O10S2/c1-49-31-18-16-30(17-19-31)40-53(47,48)33-24-41(22-23-50-33)35(43)39-32(27-52(45,46)26-29-14-8-5-9-15-29)34(42)37-20-10-2-3-11-21-38-36(44)51-25-28-12-6-4-7-13-28/h4-9,12-19,32-33,40H,2-3,10-11,20-27H2,1H3,(H,37,42)(H,38,44)(H,39,43)/t32-,33?/m1/s1.
What are the key properties of benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate?
benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate has a molecular weight of 773.93 g/mol, XLogP of 3.39, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[(2S)-3-benzylsulfonyl-2-[[2-[(4-methoxyphenyl)sulfamoyl]morpholine-4-carbonyl]amino]propanoyl]amino]hexyl]carbamate is sourced from PubChem (CID 69445803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).