tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

C42H76N6O16 — CID 142578887

IUPACtert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C42H76N6O16/c1-39(2,3)61-31(49)23-27(43)35(53)47-29(25-33(51)63-41(7,8)9)37(55)45-13-15-57-17-19-59-21-22-60-20-18-58-16-14-46-38(56)30(26-34(52)64-42(10,11)12)48-36(54)28(44)24-32(50)62-40(4,5)6/h27-30H,13-26,43-44H2,1-12H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t27-,28-,29-,30-/m0/s1
InChIKeyQTRDNDCONJKMMY-KRCBVYEFSA-N
MW921.10 g/mol
LogP-0.16
Rot. Bonds29

About tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 142578887) has the molecular formula C42H76N6O16 and a molecular weight of 921.10 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID142578887
Molecular FormulaC42H76N6O16
Molecular Weight921.10 g/mol
Exact Mass920.53
IUPAC Nametert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C42H76N6O16/c1-39(2,3)61-31(49)23-27(43)35(53)47-29(25-33(51)63-41(7,8)9)37(55)45-13-15-57-17-19-59-21-22-60-20-18-58-16-14-46-38(56)30(26-34(52)64-42(10,11)12)48-36(54)28(44)24-32(50)62-40(4,5)6/h27-30H,13-26,43-44H2,1-12H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t27-,28-,29-,30-/m0/s1
InChIKeyQTRDNDCONJKMMY-KRCBVYEFSA-N
XLogP-0.16
TPSA310.56 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 5-0.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

Boc-Asp(OtBu)-Ala-OtBu
CID 164675733
Tert-butyl 3-(tert-butoxycarbonylamino)-4-[[2-[(2-methoxy-1,1-dimethyl-2-oxo-ethyl)amino]-1,1-dimethyl-2-oxo-ethyl]amino]-4-oxo-butanoate
CID 382288
Boc-Hse(Bu)-Ala-OtBu
CID 154721797
H-Orn(Boc)-Asp(OtBu)-D-Ala-D-Asp(OtBu)-Gly-OMe
CID 162402348
H-Lys(Boc)-Asp(OtBu)-D-Ala-Asp(OtBu)-Gly-OMe
CID 164669414
Methyl-n2-(t-butoxycarbonyl)-n4-((s)-2-((t-butoxycarbonyl)amino)-3-methoxy-3-oxo-propyl)-l-asparaginate
CID 171378174
Boc-Asp(OtBu)-N(cPr)Gly-OEt
CID 9979177
Boc-Asp(OtBu)-N(Bu)Gly-OEt
CID 9980129
deamino-Dab-Asp(OtBu)-Val-OtBu
CID 10094174
Boc-Asp(OtBu)-Sar-OEt
CID 10385610
H-Asp(OBut)-Ser(But)-Ala-OH
CID 13371875
Ac-Ser(tBu)-Asp(OtBu)-Ala-OH
CID 13501988

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (CID 142578887) is tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is QTRDNDCONJKMMY-KRCBVYEFSA-N. The full InChI is InChI=1S/C42H76N6O16/c1-39(2,3)61-31(49)23-27(43)35(53)47-29(25-33(51)63-41(7,8)9)37(55)45-13-15-57-17-19-59-21-22-60-20-18-58-16-14-46-38(56)30(26-34(52)64-42(10,11)12)48-36(54)28(44)24-32(50)62-40(4,5)6/h27-30H,13-26,43-44H2,1-12H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t27-,28-,29-,30-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 921.10 g/mol, XLogP of -0.16, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-[[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 142578887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).