tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate

C35H66N6O7S2 — CID 157489130

IUPACtert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCNC(=O)C[C@@H](C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](CCCCNC(=O)CCCCCSC)NC(=O)CCCCCSC
InChIInChI=1S/C35H66N6O7S2/c1-35(2,3)48-34(47)40(6)23-22-39(5)33(46)28(26-31(44)36-4)41(7)32(45)27(38-30(43)20-13-11-17-25-50-9)18-14-15-21-37-29(42)19-12-10-16-24-49-8/h27-28H,10-26H2,1-9H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1
InChIKeyPUDGVCLONCXJQJ-NSOVKSMOSA-N
MW747.08 g/mol
LogP3.89
Rot. Bonds26

About tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 157489130) has the molecular formula C35H66N6O7S2 and a molecular weight of 747.08 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate
PubChem CID157489130
Molecular FormulaC35H66N6O7S2
Molecular Weight747.08 g/mol
Exact Mass746.44
IUPAC Nametert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCNC(=O)C[C@@H](C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](CCCCNC(=O)CCCCCSC)NC(=O)CCCCCSC
InChIInChI=1S/C35H66N6O7S2/c1-35(2,3)48-34(47)40(6)23-22-39(5)33(46)28(26-31(44)36-4)41(7)32(45)27(38-30(43)20-13-11-17-25-50-9)18-14-15-21-37-29(42)19-12-10-16-24-49-8/h27-28H,10-26H2,1-9H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1
InChIKeyPUDGVCLONCXJQJ-NSOVKSMOSA-N
XLogP3.89
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.08
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (3S)-3-[[(2S)-2,6-bis[6-[diethylcarbamoyloxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoylamino]hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoate
CID 163544148
acetic acid;tert-butyl N-methylcarbamate;[[6-[[(5S)-5-[6-(diethylcarbamoyloxyamino)hexanoylamino]-6-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino] N,N-diethylcarbamate;methanamine;tris((methyldisulfanyl)methane);[7-[methyl-[(2S)-4-(methylamino)-1-[2-(methylamino)ethylamino]-1,4-dioxobutan-2-yl]amino]-7-oxoheptyl] N,N-diethylcarbamate;bis(phosphanylformonitrile)
CID 163679777
tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate
CID 118461632
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764
N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
CID 118013521
(3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol
CID 167681237
4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
CID 131737009
tert-butyl N-[6-[[6-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809136
tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
CID 159752971
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate (CID 157489130) is tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate is CNC(=O)C[C@@H](C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](CCCCNC(=O)CCCCCSC)NC(=O)CCCCCSC.
What is the InChIKey of tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is PUDGVCLONCXJQJ-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H66N6O7S2/c1-35(2,3)48-34(47)40(6)23-22-39(5)33(46)28(26-31(44)36-4)41(7)32(45)27(38-30(43)20-13-11-17-25-50-9)18-14-15-21-37-29(42)19-12-10-16-24-49-8/h27-28H,10-26H2,1-9H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 747.08 g/mol, XLogP of 3.89, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(6-methylsulfanylhexanoylamino)hexanoyl]-methylamino]-4-(methylamino)-4-oxobutanoyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 157489130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).