tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate

C34H50N8O6S2 — CID 86752354

IUPACtert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC(C)(C)C
InChIInChI=1S/C34H50N8O6S2/c1-33(2,3)47-29(45)23(15-11-19-39-31(35)36)41-27(43)21-13-7-9-17-25(21)49-50-26-18-10-8-14-22(26)28(44)42-24(16-12-20-40-32(37)38)30(46)48-34(4,5)6/h7-10,13-14,17-18,23-24H,11-12,15-16,19-20H2,1-6H3,(H,41,43)(H,42,44)(H4,35,36,39)(H4,37,38,40)/t23-,24-/m0/s1
InChIKeyWNPMPZSAKCGHNX-ZEQRLZLVSA-N
MW730.96 g/mol
LogP3.47
Rot. Bonds17

About tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate

tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate (PubChem CID 86752354) has the molecular formula C34H50N8O6S2 and a molecular weight of 730.96 g/mol. Its IUPAC name is tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
PubChem CID86752354
Molecular FormulaC34H50N8O6S2
Molecular Weight730.96 g/mol
Exact Mass730.33
IUPAC Nametert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC(C)(C)C
InChIInChI=1S/C34H50N8O6S2/c1-33(2,3)47-29(45)23(15-11-19-39-31(35)36)41-27(43)21-13-7-9-17-25(21)49-50-26-18-10-8-14-22(26)28(44)42-24(16-12-20-40-32(37)38)30(46)48-34(4,5)6/h7-10,13-14,17-18,23-24H,11-12,15-16,19-20H2,1-6H3,(H,41,43)(H,42,44)(H4,35,36,39)(H4,37,38,40)/t23-,24-/m0/s1
InChIKeyWNPMPZSAKCGHNX-ZEQRLZLVSA-N
XLogP3.47
TPSA239.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.96
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-[[2-(disulfanyl)benzoyl]amino]hexanedioate
CID 140977674
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid
CID 57309904
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate
CID 59775001
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
tert-butyl (2S)-5-(diaminomethylideneamino)-2-nitramidopentanoate
CID 91023061
(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
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid
CID 118387730

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate (CID 86752354) is tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate is CC(C)(C)OC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1SSc1ccccc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate?
The InChIKey is WNPMPZSAKCGHNX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H50N8O6S2/c1-33(2,3)47-29(45)23(15-11-19-39-31(35)36)41-27(43)21-13-7-9-17-25(21)49-50-26-18-10-8-14-22(26)28(44)42-24(16-12-20-40-32(37)38)30(46)48-34(4,5)6/h7-10,13-14,17-18,23-24H,11-12,15-16,19-20H2,1-6H3,(H,41,43)(H,42,44)(H4,35,36,39)(H4,37,38,40)/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate?
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate has a molecular weight of 730.96 g/mol, XLogP of 3.47, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoate is sourced from PubChem (CID 86752354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).