tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate

C24H32N4O6 — CID 156688558

IUPACtert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN1C(=O)C=CC1=O)NC(=O)CNC(=O)c1cccc(CN)c1
InChIInChI=1S/C24H32N4O6/c1-24(2,3)34-23(33)18(9-4-5-12-28-20(30)10-11-21(28)31)27-19(29)15-26-22(32)17-8-6-7-16(13-17)14-25/h6-8,10-11,13,18H,4-5,9,12,14-15,25H2,1-3H3,(H,26,32)(H,27,29)/t18-/m0/s1
InChIKeyARQNJBJZLNZQOH-SFHVURJKSA-N
MW472.54 g/mol
LogP0.80
Rot. Bonds11

About tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate

tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 156688558) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID156688558
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nametert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN1C(=O)C=CC1=O)NC(=O)CNC(=O)c1cccc(CN)c1
InChIInChI=1S/C24H32N4O6/c1-24(2,3)34-23(33)18(9-4-5-12-28-20(30)10-11-21(28)31)27-19(29)15-26-22(32)17-8-6-7-16(13-17)14-25/h6-8,10-11,13,18H,4-5,9,12,14-15,25H2,1-3H3,(H,26,32)(H,27,29)/t18-/m0/s1
InChIKeyARQNJBJZLNZQOH-SFHVURJKSA-N
XLogP0.80
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate
CID 154983941
2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
CID 153363804
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[(3-(131I)iodobenzoyl)amino]acetyl]amino]hexanoic acid
CID 10720684
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
CID 162690153
tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate
CID 165037508
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate
CID 67428891
tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 175959359
3-(aminomethyl)-N-(2,2,4-trimethylpentyl)benzamide
CID 115161209
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 156688558) is tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)(C)OC(=O)[C@H](CCCCN1C(=O)C=CC1=O)NC(=O)CNC(=O)c1cccc(CN)c1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is ARQNJBJZLNZQOH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-24(2,3)34-23(33)18(9-4-5-12-28-20(30)10-11-21(28)31)27-19(29)15-26-22(32)17-8-6-7-16(13-17)14-25/h6-8,10-11,13,18H,4-5,9,12,14-15,25H2,1-3H3,(H,26,32)(H,27,29)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate?
tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 472.54 g/mol, XLogP of 0.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 156688558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).