tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate

C40H81N13O7S — CID 122382888

IUPACtert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate
SMILESCNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=S)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C40H81N13O7S/c1-23(2)15-29(19-44-33(54)41-14)50-35(56)42-17-27(9)48-34(55)46-21-31(25(5)6)52-37(58)45-20-30(16-24(3)4)51-36(57)43-18-28(10)49-38(61)47-22-32(26(7)8)53-39(59)60-40(11,12)13/h23-32H,15-22H2,1-14H3,(H,53,59)(H2,41,44,54)(H2,42,50,56)(H2,43,51,57)(H2,45,52,58)(H2,46,48,55)(H2,47,49,61)/t27-,28-,29-,30-,31+,32+/m0/s1
InChIKeyPHBIGIVYLSGAAP-HQAIUGQWSA-N
MW888.24 g/mol
LogP2.76
Rot. Bonds24

About tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate (PubChem CID 122382888) has the molecular formula C40H81N13O7S and a molecular weight of 888.24 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate
PubChem CID122382888
Molecular FormulaC40H81N13O7S
Molecular Weight888.24 g/mol
Exact Mass887.61
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate
SMILESCNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=S)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C40H81N13O7S/c1-23(2)15-29(19-44-33(54)41-14)50-35(56)42-17-27(9)48-34(55)46-21-31(25(5)6)52-37(58)45-20-30(16-24(3)4)51-36(57)43-18-28(10)49-38(61)47-22-32(26(7)8)53-39(59)60-40(11,12)13/h23-32H,15-22H2,1-14H3,(H,53,59)(H2,41,44,54)(H2,42,50,56)(H2,43,51,57)(H2,45,52,58)(H2,46,48,55)(H2,47,49,61)/t27-,28-,29-,30-,31+,32+/m0/s1
InChIKeyPHBIGIVYLSGAAP-HQAIUGQWSA-N
XLogP2.76
TPSA268.04 Ų
H-Bond Donors13
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.24
LogP ≤ 52.76
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate 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

CID 122382886
CID 122382886
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 138527105
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-2-(azidomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]-4-methylpentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamate
CID 132942299
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea
CID 139492540
tert-butyl N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[1-(carbamoylamino)propan-2-ylcarbamoylamino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 123283839
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[1-[1-[1-(propan-2-ylcarbamoylamino)propan-2-ylcarbamoylamino]propan-2-ylcarbamoylamino]propan-2-yl]carbamate
CID 21030199
tert-butyl N-[3-methoxy-2-(methylcarbamoylamino)propyl]carbamate
CID 58758815
tert-butyl N-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]propyl]carbamate
CID 103389494
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936
tert-butyl N-[4-methyl-1-[2-(methylcarbamothioyl)hydrazinyl]-1-oxopentan-3-yl]carbamate
CID 134256980
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate (CID 122382888) is tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate is CNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=S)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate?
The InChIKey is PHBIGIVYLSGAAP-HQAIUGQWSA-N. The full InChI is InChI=1S/C40H81N13O7S/c1-23(2)15-29(19-44-33(54)41-14)50-35(56)42-17-27(9)48-34(55)46-21-31(25(5)6)52-37(58)45-20-30(16-24(3)4)51-36(57)43-18-28(10)49-38(61)47-22-32(26(7)8)53-39(59)60-40(11,12)13/h23-32H,15-22H2,1-14H3,(H,53,59)(H2,41,44,54)(H2,42,50,56)(H2,43,51,57)(H2,45,52,58)(H2,46,48,55)(H2,47,49,61)/t27-,28-,29-,30-,31+,32+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate has a molecular weight of 888.24 g/mol, XLogP of 2.76, 24 rotatable bonds, 13 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate is sourced from PubChem (CID 122382888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).