ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate

C23H42N4O9 — CID 71546942

IUPACethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate
SMILESCCOC(=O)C[C@H](C[N+](=O)[O-])[C@@H](NC(=O)C[C@H](C[N+](=O)[O-])[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H42N4O9/c1-9-35-19(29)11-17(13-27(33)34)20(14(2)3)24-18(28)10-16(12-26(31)32)21(15(4)5)25-22(30)36-23(6,7)8/h14-17,20-21H,9-13H2,1-8H3,(H,24,28)(H,25,30)/t16-,17-,20+,21+/m1/s1
InChIKeyLMRGOHOHYDDDGX-JYWFKMLOSA-N
MW518.61 g/mol
LogP2.81
Rot. Bonds15

About ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate

ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate (PubChem CID 71546942) has the molecular formula C23H42N4O9 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate.

Molecular Properties

Compound Nameethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate
PubChem CID71546942
Molecular FormulaC23H42N4O9
Molecular Weight518.61 g/mol
Exact Mass518.30
IUPAC Nameethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate
SMILESCCOC(=O)C[C@H](C[N+](=O)[O-])[C@@H](NC(=O)C[C@H](C[N+](=O)[O-])[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H42N4O9/c1-9-35-19(29)11-17(13-27(33)34)20(14(2)3)24-18(28)10-16(12-26(31)32)21(15(4)5)25-22(30)36-23(6,7)8/h14-17,20-21H,9-13H2,1-8H3,(H,24,28)(H,25,30)/t16-,17-,20+,21+/m1/s1
InChIKeyLMRGOHOHYDDDGX-JYWFKMLOSA-N
XLogP2.81
TPSA180.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate with MolForge

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Related Compounds

ethyl (3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoate
CID 71546484
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 130293337
benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
CID 71546640
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate?
The IUPAC name of ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate (CID 71546942) is ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate.
What is the SMILES notation for ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate?
The canonical SMILES for ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate is CCOC(=O)C[C@H](C[N+](=O)[O-])[C@@H](NC(=O)C[C@H](C[N+](=O)[O-])[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate?
The InChIKey is LMRGOHOHYDDDGX-JYWFKMLOSA-N. The full InChI is InChI=1S/C23H42N4O9/c1-9-35-19(29)11-17(13-27(33)34)20(14(2)3)24-18(28)10-16(12-26(31)32)21(15(4)5)25-22(30)36-23(6,7)8/h14-17,20-21H,9-13H2,1-8H3,(H,24,28)(H,25,30)/t16-,17-,20+,21+/m1/s1.
What are the key properties of ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate?
ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate has a molecular weight of 518.61 g/mol, XLogP of 2.81, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate is sourced from PubChem (CID 71546942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).