tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane

C54H90N10O11S — CID 144873965

IUPACtert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NN(O)Sc1ccccc1NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C.CCC.CCC
InChIInChI=1S/C48H74N10O11S.2C3H8/c1-30(26-28-56(13)41(63)36(45(2,3)4)54-40(62)37(57(14)44(66)69-47(8,9)10)48(11,12)31-21-16-15-17-22-31)38(60)55-58(67)70-34-25-19-18-23-32(34)53-39(61)33(24-20-27-50-42(49)64)52-35(59)29-51-43(65)68-46(5,6)7;2*1-3-2/h15-19,21-23,25-26,33,36-37,67H,20,24,27-29H2,1-14H3,(H,51,65)(H,52,59)(H,53,61)(H,54,62)(H,55,60)(H3,49,50,64);2*3H2,1-2H3/b30-26+;;
InChIKeyHVWDOFPHEPAUJQ-LIWQZBSOSA-N
MW1087.44 g/mol
LogP7.79
Rot. Bonds21

About tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane

tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane (PubChem CID 144873965) has the molecular formula C54H90N10O11S and a molecular weight of 1087.44 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane
PubChem CID144873965
Molecular FormulaC54H90N10O11S
Molecular Weight1087.44 g/mol
Exact Mass1086.65
IUPAC Nametert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NN(O)Sc1ccccc1NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C.CCC.CCC
InChIInChI=1S/C48H74N10O11S.2C3H8/c1-30(26-28-56(13)41(63)36(45(2,3)4)54-40(62)37(57(14)44(66)69-47(8,9)10)48(11,12)31-21-16-15-17-22-31)38(60)55-58(67)70-34-25-19-18-23-32(34)53-39(61)33(24-20-27-50-42(49)64)52-35(59)29-51-43(65)68-46(5,6)7;2*1-3-2/h15-19,21-23,25-26,33,36-37,67H,20,24,27-29H2,1-14H3,(H,51,65)(H,52,59)(H,53,61)(H,54,62)(H,55,60)(H3,49,50,64);2*3H2,1-2H3/b30-26+;;
InChIKeyHVWDOFPHEPAUJQ-LIWQZBSOSA-N
XLogP7.79
TPSA283.17 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.44
LogP ≤ 57.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 130365549
tert-butyl (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[4-(2,5-dioxopyrrol-1-yl)butylamino]-5-oxopentanoate
CID 155038901
N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane
CID 144873918
tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane
CID 144873898
(2R)-6-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 137489665
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 118203506
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 140768857
tert-butyl N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 21032367
tert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate
CID 137489908
tert-butyl N-[(2S)-1-[[1-[[(E)-4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-N-methylcarbamate
CID 155038285
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 118203553
tert-butyl (4S)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoate
CID 155038909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?
The IUPAC name of tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane (CID 144873965) is tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane.
What is the SMILES notation for tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?
The canonical SMILES for tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane is C/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NN(O)Sc1ccccc1NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C.CCC.CCC.
What is the InChIKey of tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?
The InChIKey is HVWDOFPHEPAUJQ-LIWQZBSOSA-N. The full InChI is InChI=1S/C48H74N10O11S.2C3H8/c1-30(26-28-56(13)41(63)36(45(2,3)4)54-40(62)37(57(14)44(66)69-47(8,9)10)48(11,12)31-21-16-15-17-22-31)38(60)55-58(67)70-34-25-19-18-23-32(34)53-39(61)33(24-20-27-50-42(49)64)52-35(59)29-51-43(65)68-46(5,6)7;2*1-3-2/h15-19,21-23,25-26,33,36-37,67H,20,24,27-29H2,1-14H3,(H,51,65)(H,52,59)(H,53,61)(H,54,62)(H,55,60)(H3,49,50,64);2*3H2,1-2H3/b30-26+;;.
What are the key properties of tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?
tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane has a molecular weight of 1087.44 g/mol, XLogP of 7.79, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[[(E)-4-[2-[2-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]sulfanyl-2-hydroxyhydrazinyl]-3-methyl-4-oxobut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane is sourced from PubChem (CID 144873965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).