tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate

C20H25N5O6 — CID 131736630

IUPACtert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(NC(=O)OC)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C20H25N5O6/c1-6-7-14(24-19(27)31-20(2,3)4)17-21-11-15(23-17)13-9-8-12(22-18(26)30-5)10-16(13)25(28)29/h6,8-11,14H,1,7H2,2-5H3,(H,21,23)(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyHZAVMGVVASECRU-AWEZNQCLSA-N
MW431.45 g/mol
LogP4.31
Rot. Bonds7

About tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate (PubChem CID 131736630) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
PubChem CID131736630
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Nametert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(NC(=O)OC)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C20H25N5O6/c1-6-7-14(24-19(27)31-20(2,3)4)17-21-11-15(23-17)13-9-8-12(22-18(26)30-5)10-16(13)25(28)29/h6,8-11,14H,1,7H2,2-5H3,(H,21,23)(H,22,26)(H,24,27)/t14-/m0/s1
InChIKeyHZAVMGVVASECRU-AWEZNQCLSA-N
XLogP4.31
TPSA148.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate
CID 126606795
tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 67378227
methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 66938539
tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
CID 174997506
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate
CID 135256311
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
CID 90777613
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate (CID 131736630) is tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1ncc(-c2ccc(NC(=O)OC)cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate?
The InChIKey is HZAVMGVVASECRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-6-7-14(24-19(27)31-20(2,3)4)17-21-11-15(23-17)13-9-8-12(22-18(26)30-5)10-16(13)25(28)29/h6,8-11,14H,1,7H2,2-5H3,(H,21,23)(H,22,26)(H,24,27)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate has a molecular weight of 431.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate is sourced from PubChem (CID 131736630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).