tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C33H50N4O7 — CID 130290999

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1[C@@H](C)CC[C@H]1C(=O)NCc1cccc(C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C33H50N4O7/c1-10-11-15-26(35-29(40)21(3)36(9)32(43)44-33(6,7)8)31(42)37-20(2)16-17-27(37)30(41)34-19-24-13-12-14-25(18-24)28(22(4)38)23(5)39/h12-14,18,20-21,26-28H,10-11,15-17,19H2,1-9H3,(H,34,41)(H,35,40)/t20-,21-,26-,27-/m0/s1
InChIKeyDBSSZBKUVUZBQF-YDNHHRFVSA-N
MW614.78 g/mol
LogP3.87
Rot. Bonds13

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 130290999) has the molecular formula C33H50N4O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID130290999
Molecular FormulaC33H50N4O7
Molecular Weight614.78 g/mol
Exact Mass614.37
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1[C@@H](C)CC[C@H]1C(=O)NCc1cccc(C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C33H50N4O7/c1-10-11-15-26(35-29(40)21(3)36(9)32(43)44-33(6,7)8)31(42)37-20(2)16-17-27(37)30(41)34-19-24-13-12-14-25(18-24)28(22(4)38)23(5)39/h12-14,18,20-21,26-28H,10-11,15-17,19H2,1-9H3,(H,34,41)(H,35,40)/t20-,21-,26-,27-/m0/s1
InChIKeyDBSSZBKUVUZBQF-YDNHHRFVSA-N
XLogP3.87
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 130290999) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1[C@@H](C)CC[C@H]1C(=O)NCc1cccc(C(C(C)=O)C(C)=O)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is DBSSZBKUVUZBQF-YDNHHRFVSA-N. The full InChI is InChI=1S/C33H50N4O7/c1-10-11-15-26(35-29(40)21(3)36(9)32(43)44-33(6,7)8)31(42)37-20(2)16-17-27(37)30(41)34-19-24-13-12-14-25(18-24)28(22(4)38)23(5)39/h12-14,18,20-21,26-28H,10-11,15-17,19H2,1-9H3,(H,34,41)(H,35,40)/t20-,21-,26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 614.78 g/mol, XLogP of 3.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 130290999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).