benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate

C28H36N4O8S — CID 5461798

IUPACbenzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)/C=C/[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C28H36N4O8S/c1-18(2)25(28(35)40-17-22-11-7-6-8-12-22)30-27(34)21(5)29-26(33)19(3)15-16-20(4)31-41(38,39)24-14-10-9-13-23(24)32(36)37/h6-16,18-21,25,31H,17H2,1-5H3,(H,29,33)(H,30,34)/b16-15+/t19-,20+,21+,25+/m1/s1
InChIKeySAKHJZZMODEFGQ-JWONIRPRSA-N
MW588.68 g/mol
LogP2.84
Rot. Bonds14

About benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate

benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate (PubChem CID 5461798) has the molecular formula C28H36N4O8S and a molecular weight of 588.68 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate
PubChem CID5461798
Molecular FormulaC28H36N4O8S
Molecular Weight588.68 g/mol
Exact Mass588.23
IUPAC Namebenzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)/C=C/[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C28H36N4O8S/c1-18(2)25(28(35)40-17-22-11-7-6-8-12-22)30-27(34)21(5)29-26(33)19(3)15-16-20(4)31-41(38,39)24-14-10-9-13-23(24)32(36)37/h6-16,18-21,25,31H,17H2,1-5H3,(H,29,33)(H,30,34)/b16-15+/t19-,20+,21+,25+/m1/s1
InChIKeySAKHJZZMODEFGQ-JWONIRPRSA-N
XLogP2.84
TPSA173.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate (CID 5461798) is benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)/C=C/[C@H](C)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate?
The InChIKey is SAKHJZZMODEFGQ-JWONIRPRSA-N. The full InChI is InChI=1S/C28H36N4O8S/c1-18(2)25(28(35)40-17-22-11-7-6-8-12-22)30-27(34)21(5)29-26(33)19(3)15-16-20(4)31-41(38,39)24-14-10-9-13-23(24)32(36)37/h6-16,18-21,25,31H,17H2,1-5H3,(H,29,33)(H,30,34)/b16-15+/t19-,20+,21+,25+/m1/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate has a molecular weight of 588.68 g/mol, XLogP of 2.84, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 5461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).