tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate

C24H37N7O10 — CID 139455874

IUPACtert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate
SMILESC[C@H](NC(=O)CNC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CCN1C(=O)C=CC1=O)C(O)NCC(N)=O
InChIInChI=1S/C24H37N7O10/c1-13(22(39)27-10-15(25)32)29-18(35)12-26-17(34)11-28-23(40)14(9-21(38)41-24(2,3)4)30-16(33)7-8-31-19(36)5-6-20(31)37/h5-6,13-14,22,27,39H,7-12H2,1-4H3,(H2,25,32)(H,26,34)(H,28,40)(H,29,35)(H,30,33)/t13-,14?,22?/m0/s1
InChIKeyGMJRILPVWYDWNW-QSLFRCLVSA-N
MW583.60 g/mol
LogP-4.35
Rot. Bonds16

About tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate

tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate (PubChem CID 139455874) has the molecular formula C24H37N7O10 and a molecular weight of 583.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate
PubChem CID139455874
Molecular FormulaC24H37N7O10
Molecular Weight583.60 g/mol
Exact Mass583.26
IUPAC Nametert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate
SMILESC[C@H](NC(=O)CNC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CCN1C(=O)C=CC1=O)C(O)NCC(N)=O
InChIInChI=1S/C24H37N7O10/c1-13(22(39)27-10-15(25)32)29-18(35)12-26-17(34)11-28-23(40)14(9-21(38)41-24(2,3)4)30-16(33)7-8-31-19(36)5-6-20(31)37/h5-6,13-14,22,27,39H,7-12H2,1-4H3,(H2,25,32)(H,26,34)(H,28,40)(H,29,35)(H,30,33)/t13-,14?,22?/m0/s1
InChIKeyGMJRILPVWYDWNW-QSLFRCLVSA-N
XLogP-4.35
TPSA255.43 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 5-4.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate (CID 139455874) is tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate is C[C@H](NC(=O)CNC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CCN1C(=O)C=CC1=O)C(O)NCC(N)=O.
What is the InChIKey of tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate?
The InChIKey is GMJRILPVWYDWNW-QSLFRCLVSA-N. The full InChI is InChI=1S/C24H37N7O10/c1-13(22(39)27-10-15(25)32)29-18(35)12-26-17(34)11-28-23(40)14(9-21(38)41-24(2,3)4)30-16(33)7-8-31-19(36)5-6-20(31)37/h5-6,13-14,22,27,39H,7-12H2,1-4H3,(H2,25,32)(H,26,34)(H,28,40)(H,29,35)(H,30,33)/t13-,14?,22?/m0/s1.
What are the key properties of tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate?
tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate has a molecular weight of 583.60 g/mol, XLogP of -4.35, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoate is sourced from PubChem (CID 139455874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).