tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate

C48H86N6O24P2S2 — CID 90147151

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C48H86N6O24P2S2/c1-43(2,3)73-37(59)27(53-41(63)77-47(13,14)15)19-21-33(55)49-29(23-71-79(65,66)67)35(57)51-31(39(61)75-45(7,8)9)25-81-82-26-32(40(62)76-46(10,11)12)52-36(58)30(24-72-80(68,69)70)50-34(56)22-20-28(38(60)74-44(4,5)6)54-42(64)78-48(16,17)18/h27-32H,19-26H2,1-18H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H2,65,66,67)(H2,68,69,70)/t27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyQNEYOSGRNDYFRC-JNRWAQIZSA-N
MW1257.32 g/mol
LogP3.24
Rot. Bonds29

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate (PubChem CID 90147151) has the molecular formula C48H86N6O24P2S2 and a molecular weight of 1257.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate
PubChem CID90147151
Molecular FormulaC48H86N6O24P2S2
Molecular Weight1257.32 g/mol
Exact Mass1256.46
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C48H86N6O24P2S2/c1-43(2,3)73-37(59)27(53-41(63)77-47(13,14)15)19-21-33(55)49-29(23-71-79(65,66)67)35(57)51-31(39(61)75-45(7,8)9)25-81-82-26-32(40(62)76-46(10,11)12)52-36(58)30(24-72-80(68,69)70)50-34(56)22-20-28(38(60)74-44(4,5)6)54-42(64)78-48(16,17)18/h27-32H,19-26H2,1-18H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H2,65,66,67)(H2,68,69,70)/t27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyQNEYOSGRNDYFRC-JNRWAQIZSA-N
XLogP3.24
TPSA431.78 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.32
LogP ≤ 53.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate 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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
CID 154984292
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 166895013
methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 130272585
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159221397
tert-butyl (2S)-2-amino-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 164518140
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915
methyl (2S)-5-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-(1,1,2,2-tetradeuterio-2-hydroxyethyl)sulfanylpropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 71749034

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate (CID 90147151) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is QNEYOSGRNDYFRC-JNRWAQIZSA-N. The full InChI is InChI=1S/C48H86N6O24P2S2/c1-43(2,3)73-37(59)27(53-41(63)77-47(13,14)15)19-21-33(55)49-29(23-71-79(65,66)67)35(57)51-31(39(61)75-45(7,8)9)25-81-82-26-32(40(62)76-46(10,11)12)52-36(58)30(24-72-80(68,69)70)50-34(56)22-20-28(38(60)74-44(4,5)6)54-42(64)78-48(16,17)18/h27-32H,19-26H2,1-18H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H2,65,66,67)(H2,68,69,70)/t27-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1257.32 g/mol, XLogP of 3.24, 29 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 90147151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).