tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate

C26H39N7O7S — CID 126658485

IUPACtert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NS(=O)(=O)c2ccccc2)co1
InChIInChI=1S/C26H39N7O7S/c1-16(2)14-19(32-25(36)40-26(3,4)5)23-31-20(15-39-23)21(34)30-18(12-9-13-29-24(27)28)22(35)33-41(37,38)17-10-7-6-8-11-17/h6-8,10-11,15-16,18-19H,9,12-14H2,1-5H3,(H,30,34)(H,32,36)(H,33,35)(H4,27,28,29)/t18-,19?/m0/s1
InChIKeyHHFUDOODSXXCSP-OYKVQYDMSA-N
MW593.71 g/mol
LogP1.94
Rot. Bonds13

About tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate

tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate (PubChem CID 126658485) has the molecular formula C26H39N7O7S and a molecular weight of 593.71 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
PubChem CID126658485
Molecular FormulaC26H39N7O7S
Molecular Weight593.71 g/mol
Exact Mass593.26
IUPAC Nametert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NS(=O)(=O)c2ccccc2)co1
InChIInChI=1S/C26H39N7O7S/c1-16(2)14-19(32-25(36)40-26(3,4)5)23-31-20(15-39-23)21(34)30-18(12-9-13-29-24(27)28)22(35)33-41(37,38)17-10-7-6-8-11-17/h6-8,10-11,15-16,18-19H,9,12-14H2,1-5H3,(H,30,34)(H,32,36)(H,33,35)(H4,27,28,29)/t18-,19?/m0/s1
InChIKeyHHFUDOODSXXCSP-OYKVQYDMSA-N
XLogP1.94
TPSA221.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 51.94
H-Bond Donors ≤ 55
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'}

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Related Compounds

5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123287985
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71566651
tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 138747383
tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 138747742
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 138747422
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 127036518
(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 78113966
tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131713786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate (CID 126658485) is tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NS(=O)(=O)c2ccccc2)co1.
What is the InChIKey of tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The InChIKey is HHFUDOODSXXCSP-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H39N7O7S/c1-16(2)14-19(32-25(36)40-26(3,4)5)23-31-20(15-39-23)21(34)30-18(12-9-13-29-24(27)28)22(35)33-41(37,38)17-10-7-6-8-11-17/h6-8,10-11,15-16,18-19H,9,12-14H2,1-5H3,(H,30,34)(H,32,36)(H,33,35)(H4,27,28,29)/t18-,19?/m0/s1.
What are the key properties of tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate has a molecular weight of 593.71 g/mol, XLogP of 1.94, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 126658485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).