tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate

C26H39N7O10 — CID 146385163

IUPACtert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C26H39N7O10/c1-26(2,3)43-24(41)11-16(32-18(35)7-5-4-6-10-33-22(39)8-9-23(33)40)25(42)31-15-21(38)30-14-20(37)29-13-19(36)28-12-17(27)34/h8-9,16H,4-7,10-15H2,1-3H3,(H2,27,34)(H,28,36)(H,29,37)(H,30,38)(H,31,42)(H,32,35)/t16-/m0/s1
InChIKeyRDICVBDQEXZESM-INIZCTEOSA-N
MW609.64 g/mol
LogP-3.36
Rot. Bonds18

About tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate

tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate (PubChem CID 146385163) has the molecular formula C26H39N7O10 and a molecular weight of 609.64 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate
PubChem CID146385163
Molecular FormulaC26H39N7O10
Molecular Weight609.64 g/mol
Exact Mass609.28
IUPAC Nametert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C26H39N7O10/c1-26(2,3)43-24(41)11-16(32-18(35)7-5-4-6-10-33-22(39)8-9-23(33)40)25(42)31-15-21(38)30-14-20(37)29-13-19(36)28-12-17(27)34/h8-9,16H,4-7,10-15H2,1-3H3,(H2,27,34)(H,28,36)(H,29,37)(H,30,38)(H,31,42)(H,32,35)/t16-/m0/s1
InChIKeyRDICVBDQEXZESM-INIZCTEOSA-N
XLogP-3.36
TPSA252.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 5-3.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate (CID 146385163) is tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O.
What is the InChIKey of tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate?
The InChIKey is RDICVBDQEXZESM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H39N7O10/c1-26(2,3)43-24(41)11-16(32-18(35)7-5-4-6-10-33-22(39)8-9-23(33)40)25(42)31-15-21(38)30-14-20(37)29-13-19(36)28-12-17(27)34/h8-9,16H,4-7,10-15H2,1-3H3,(H2,27,34)(H,28,36)(H,29,37)(H,30,38)(H,31,42)(H,32,35)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate?
tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate has a molecular weight of 609.64 g/mol, XLogP of -3.36, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoate is sourced from PubChem (CID 146385163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).