tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate

C32H59N5O6S2 — CID 177099436

IUPACtert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate
SMILESC=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)CC(C)(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H59N5O6S2/c1-12-31(10,27(40)35-17-19-45-44-18-16-33-25(38)22(2)3)21-32(11,20-24(6)26(39)37-23(4)5)28(41)34-14-13-15-36-29(42)43-30(7,8)9/h23-24H,2,12-21H2,1,3-11H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)
InChIKeyBKSAPJYARWETHY-UHFFFAOYSA-N
MW673.99 g/mol
LogP4.57
Rot. Bonds21

About tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate

tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate (PubChem CID 177099436) has the molecular formula C32H59N5O6S2 and a molecular weight of 673.99 g/mol. Its IUPAC name is tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate
PubChem CID177099436
Molecular FormulaC32H59N5O6S2
Molecular Weight673.99 g/mol
Exact Mass673.39
IUPAC Nametert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate
SMILESC=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)CC(C)(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H59N5O6S2/c1-12-31(10,27(40)35-17-19-45-44-18-16-33-25(38)22(2)3)21-32(11,20-24(6)26(39)37-23(4)5)28(41)34-14-13-15-36-29(42)43-30(7,8)9/h23-24H,2,12-21H2,1,3-11H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)
InChIKeyBKSAPJYARWETHY-UHFFFAOYSA-N
XLogP4.57
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.99
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate with MolForge

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Related Compounds

3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
CID 177099452
1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide
CID 174360808
2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide
CID 123746252
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide
CID 170180850
tert-butyl N-[1-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 118677214
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
tert-butyl (2R)-2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668957
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate (CID 177099436) is tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate is C=C(C)C(=O)NCCSSCCNC(=O)C(C)(CC)CC(C)(CC(C)C(=O)NC(C)C)C(=O)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate?
The InChIKey is BKSAPJYARWETHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N5O6S2/c1-12-31(10,27(40)35-17-19-45-44-18-16-33-25(38)22(2)3)21-32(11,20-24(6)26(39)37-23(4)5)28(41)34-14-13-15-36-29(42)43-30(7,8)9/h23-24H,2,12-21H2,1,3-11H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39).
What are the key properties of tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate has a molecular weight of 673.99 g/mol, XLogP of 4.57, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate is sourced from PubChem (CID 177099436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).