(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

C35H50N6O8 — CID 167137399

IUPAC(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C35H50N6O8/c1-22(30(45)38-24(33(48)49)14-15-25(42)37-19-21-41-26(43)16-17-27(41)44)18-20-40(8)32(47)29(34(2,3)4)39-31(46)28(36-7)35(5,6)23-12-10-9-11-13-23/h9-13,16-18,24,28-29,36H,14-15,19-21H2,1-8H3,(H,37,42)(H,38,45)(H,39,46)(H,48,49)/b22-18+/t24-,28-,29?/m1/s1
InChIKeyVVHFPLJHEXFRFF-KDYSDRTGSA-N
MW682.82 g/mol
LogP0.88
Rot. Bonds17

About (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid

(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 167137399) has the molecular formula C35H50N6O8 and a molecular weight of 682.82 g/mol. Its IUPAC name is (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
PubChem CID167137399
Molecular FormulaC35H50N6O8
Molecular Weight682.82 g/mol
Exact Mass682.37
IUPAC Name(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid
SMILESCN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C35H50N6O8/c1-22(30(45)38-24(33(48)49)14-15-25(42)37-19-21-41-26(43)16-17-27(41)44)18-20-40(8)32(47)29(34(2,3)4)39-31(46)28(36-7)35(5,6)23-12-10-9-11-13-23/h9-13,16-18,24,28-29,36H,14-15,19-21H2,1-8H3,(H,37,42)(H,38,45)(H,39,46)(H,48,49)/b22-18+/t24-,28-,29?/m1/s1
InChIKeyVVHFPLJHEXFRFF-KDYSDRTGSA-N
XLogP0.88
TPSA194.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid (CID 167137399) is (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid is CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is VVHFPLJHEXFRFF-KDYSDRTGSA-N. The full InChI is InChI=1S/C35H50N6O8/c1-22(30(45)38-24(33(48)49)14-15-25(42)37-19-21-41-26(43)16-17-27(41)44)18-20-40(8)32(47)29(34(2,3)4)39-31(46)28(36-7)35(5,6)23-12-10-9-11-13-23/h9-13,16-18,24,28-29,36H,14-15,19-21H2,1-8H3,(H,37,42)(H,38,45)(H,39,46)(H,48,49)/b22-18+/t24-,28-,29?/m1/s1.
What are the key properties of (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid?
(2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 682.82 g/mol, XLogP of 0.88, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167137399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).