ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

C23H33N5O7 — CID 171477623

IUPACethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@H](Cc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H33N5O7/c1-8-34-21(30)19(13(2)3)26-20(29)16(25-22(31)35-23(4,5)6)12-18-24-15-11-14(28(32)33)9-10-17(15)27(18)7/h9-11,13,16,19H,8,12H2,1-7H3,(H,25,31)(H,26,29)/t16-,19-/m0/s1
InChIKeyDLTRWGPRAAFVRU-LPHOPBHVSA-N
MW491.55 g/mol
LogP2.62
Rot. Bonds9

About ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 171477623) has the molecular formula C23H33N5O7 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
PubChem CID171477623
Molecular FormulaC23H33N5O7
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Nameethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@H](Cc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H33N5O7/c1-8-34-21(30)19(13(2)3)26-20(29)16(25-22(31)35-23(4,5)6)12-18-24-15-11-14(28(32)33)9-10-17(15)27(18)7/h9-11,13,16,19H,8,12H2,1-7H3,(H,25,31)(H,26,29)/t16-,19-/m0/s1
InChIKeyDLTRWGPRAAFVRU-LPHOPBHVSA-N
XLogP2.62
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.62
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'}

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Related Compounds

ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 171477707
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
CID 166530157
tert-butyl (2S)-3-(5-cyano-1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142434312
ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477683
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
ethyl (2S)-4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477676
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 24761617
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
4-(3-methyl-6-nitroimidazo[4,5-b]pyridin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;sulfane
CID 166530120

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (CID 171477623) is ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is CCOC(=O)[C@@H](NC(=O)[C@H](Cc1nc2cc([N+](=O)[O-])ccc2n1C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The InChIKey is DLTRWGPRAAFVRU-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H33N5O7/c1-8-34-21(30)19(13(2)3)26-20(29)16(25-22(31)35-23(4,5)6)12-18-24-15-11-14(28(32)33)9-10-17(15)27(18)7/h9-11,13,16,19H,8,12H2,1-7H3,(H,25,31)(H,26,29)/t16-,19-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 491.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 171477623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).