tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate

C35H61N5O6 — CID 90755418

IUPACtert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C35H61N5O6/c1-22(2)27(20-24(5)32(44)40-19-15-17-25(40)30(42)36-21-28(41)46-35(9,10)11)38(12)33(45)29(34(6,7)8)37-31(43)26-16-13-14-18-39(26)23(3)4/h20,22-23,25-27,29H,13-19,21H2,1-12H3,(H,36,42)(H,37,43)/t25-,26?,27+,29+/m0/s1
InChIKeyFNKMKPYOOOKTBY-UUXOFIKSSA-N
MW647.90 g/mol
LogP3.66
Rot. Bonds11

About tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate

tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate (PubChem CID 90755418) has the molecular formula C35H61N5O6 and a molecular weight of 647.90 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate
PubChem CID90755418
Molecular FormulaC35H61N5O6
Molecular Weight647.90 g/mol
Exact Mass647.46
IUPAC Nametert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C35H61N5O6/c1-22(2)27(20-24(5)32(44)40-19-15-17-25(40)30(42)36-21-28(41)46-35(9,10)11)38(12)33(45)29(34(6,7)8)37-31(43)26-16-13-14-18-39(26)23(3)4/h20,22-23,25-27,29H,13-19,21H2,1-12H3,(H,36,42)(H,37,43)/t25-,26?,27+,29+/m0/s1
InChIKeyFNKMKPYOOOKTBY-UUXOFIKSSA-N
XLogP3.66
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.90
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate (CID 90755418) is tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is FNKMKPYOOOKTBY-UUXOFIKSSA-N. The full InChI is InChI=1S/C35H61N5O6/c1-22(2)27(20-24(5)32(44)40-19-15-17-25(40)30(42)36-21-28(41)46-35(9,10)11)38(12)33(45)29(34(6,7)8)37-31(43)26-16-13-14-18-39(26)23(3)4/h20,22-23,25-27,29H,13-19,21H2,1-12H3,(H,36,42)(H,37,43)/t25-,26?,27+,29+/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate?
tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 647.90 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 90755418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).