tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate

C32H44N6O12 — CID 156901196

IUPACtert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H44N6O12/c1-31(2,3)49-25(45)9-7-15-33-29(47)27(35-19(39)17-37-21(41)11-12-22(37)42)28(36-20(40)18-38-23(43)13-14-24(38)44)30(48)34-16-8-10-26(46)50-32(4,5)6/h11-14,27-28H,7-10,15-18H2,1-6H3,(H,33,47)(H,34,48)(H,35,39)(H,36,40)/t27-,28+
InChIKeyQNWKWYLLSLOOCV-HNRBIFIRSA-N
MW704.73 g/mol
LogP-1.72
Rot. Bonds17

About tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate

tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (PubChem CID 156901196) has the molecular formula C32H44N6O12 and a molecular weight of 704.73 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
PubChem CID156901196
Molecular FormulaC32H44N6O12
Molecular Weight704.73 g/mol
Exact Mass704.30
IUPAC Nametert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H44N6O12/c1-31(2,3)49-25(45)9-7-15-33-29(47)27(35-19(39)17-37-21(41)11-12-22(37)42)28(36-20(40)18-38-23(43)13-14-24(38)44)30(48)34-16-8-10-26(46)50-32(4,5)6/h11-14,27-28H,7-10,15-18H2,1-6H3,(H,33,47)(H,34,48)(H,35,39)(H,36,40)/t27-,28+
InChIKeyQNWKWYLLSLOOCV-HNRBIFIRSA-N
XLogP-1.72
TPSA243.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate (CID 156901196) is tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
The InChIKey is QNWKWYLLSLOOCV-HNRBIFIRSA-N. The full InChI is InChI=1S/C32H44N6O12/c1-31(2,3)49-25(45)9-7-15-33-29(47)27(35-19(39)17-37-21(41)11-12-22(37)42)28(36-20(40)18-38-23(43)13-14-24(38)44)30(48)34-16-8-10-26(46)50-32(4,5)6/h11-14,27-28H,7-10,15-18H2,1-6H3,(H,33,47)(H,34,48)(H,35,39)(H,36,40)/t27-,28+.
What are the key properties of tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate?
tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate has a molecular weight of 704.73 g/mol, XLogP of -1.72, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,3R)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 156901196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).