tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C28H44N8O4 — CID 44597945

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C(C)(C)C)[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccccc1
InChIInChI=1S/C28H44N8O4/c1-27(2,3)24-33-17-19(34-24)15-21(36-26(39)40-28(4,5)6)23(38)35-20(13-10-14-31-25(29)30)22(37)32-16-18-11-8-7-9-12-18/h7-9,11-12,17,20-21H,10,13-16H2,1-6H3,(H,32,37)(H,33,34)(H,35,38)(H,36,39)(H4,29,30,31)/t20-,21-/m0/s1
InChIKeyNBCRXWCBEFPJAR-SFTDATJTSA-N
MW556.71 g/mol
LogP2.00
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 44597945) has the molecular formula C28H44N8O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID44597945
Molecular FormulaC28H44N8O4
Molecular Weight556.71 g/mol
Exact Mass556.35
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C(C)(C)C)[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccccc1
InChIInChI=1S/C28H44N8O4/c1-27(2,3)24-33-17-19(34-24)15-21(36-26(39)40-28(4,5)6)23(38)35-20(13-10-14-31-25(29)30)22(37)32-16-18-11-8-7-9-12-18/h7-9,11-12,17,20-21H,10,13-16H2,1-6H3,(H,32,37)(H,33,34)(H,35,38)(H,36,39)(H4,29,30,31)/t20-,21-/m0/s1
InChIKeyNBCRXWCBEFPJAR-SFTDATJTSA-N
XLogP2.00
TPSA189.61 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 44597947
tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 44596328
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
(3S)-3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 11787370
tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 134251966
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 164618334
(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 131721100
tert-butyl N-[(2S,5S)-9-(diaminomethylideneamino)-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 161238944
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 13178799
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 52946296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 44597945) is tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc(C(C)(C)C)[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is NBCRXWCBEFPJAR-SFTDATJTSA-N. The full InChI is InChI=1S/C28H44N8O4/c1-27(2,3)24-33-17-19(34-24)15-21(36-26(39)40-28(4,5)6)23(38)35-20(13-10-14-31-25(29)30)22(37)32-16-18-11-8-7-9-12-18/h7-9,11-12,17,20-21H,10,13-16H2,1-6H3,(H,32,37)(H,33,34)(H,35,38)(H,36,39)(H4,29,30,31)/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 556.71 g/mol, XLogP of 2.00, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-tert-butyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44597945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).