tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate

C22H34N6O7 — CID 67686133

IUPACtert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)CCCN=C(N)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H34N6O7/c1-21(2,3)34-18(30)14-12-13(9-10-16(14)28(32)33)27(20(31)35-22(4,5)6)17(29)15(23)8-7-11-26-19(24)25/h9-10,12,15H,7-8,11,23H2,1-6H3,(H4,24,25,26)/t15-/m0/s1
InChIKeyVXOIFUJBRLQDCV-HNNXBMFYSA-N
MW494.55 g/mol
LogP2.20
Rot. Bonds8

About tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate

tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate (PubChem CID 67686133) has the molecular formula C22H34N6O7 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate
PubChem CID67686133
Molecular FormulaC22H34N6O7
Molecular Weight494.55 g/mol
Exact Mass494.25
IUPAC Nametert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)CCCN=C(N)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H34N6O7/c1-21(2,3)34-18(30)14-12-13(9-10-16(14)28(32)33)27(20(31)35-22(4,5)6)17(29)15(23)8-7-11-26-19(24)25/h9-10,12,15H,7-8,11,23H2,1-6H3,(H4,24,25,26)/t15-/m0/s1
InChIKeyVXOIFUJBRLQDCV-HNNXBMFYSA-N
XLogP2.20
TPSA206.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
CID 22637118
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
CID 70074986
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 70467540
2-amino-N-(2-amino-3-methylbutanoyl)-N-[2-(2-amino-3-phenylpropanoyl)-3-benzoyl-4-nitrophenyl]-5-(diaminomethylideneamino)pentanamide
CID 174283981
2-amino-N-(2-amino-3-methylbutanoyl)-5-(diaminomethylideneamino)-N-(4-nitro-2-pentylphenyl)pentanamide
CID 174793872
(4-nitrophenyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165358818
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;tris(nitric acid)
CID 86628840
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate
CID 86733912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate?
The IUPAC name of tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate (CID 67686133) is tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate.
What is the SMILES notation for tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate?
The canonical SMILES for tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate is CC(C)(C)OC(=O)c1cc(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)CCCN=C(N)N)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate?
The InChIKey is VXOIFUJBRLQDCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H34N6O7/c1-21(2,3)34-18(30)14-12-13(9-10-16(14)28(32)33)27(20(31)35-22(4,5)6)17(29)15(23)8-7-11-26-19(24)25/h9-10,12,15H,7-8,11,23H2,1-6H3,(H4,24,25,26)/t15-/m0/s1.
What are the key properties of tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate?
tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate has a molecular weight of 494.55 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoate is sourced from PubChem (CID 67686133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).