4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C30H40N6O9 — CID 153307814

IUPAC4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H40N6O9/c1-19(2)15-21(29(44)33-17-24(38)31-13-6-14-36-26(40)10-11-27(36)41)35-30(45)22(16-20-7-4-3-5-8-20)34-25(39)18-32-23(37)9-12-28(42)43/h3-5,7-8,10-11,19,21-22H,6,9,12-18H2,1-2H3,(H,31,38)(H,32,37)(H,33,44)(H,34,39)(H,35,45)(H,42,43)/t21-,22-/m0/s1
InChIKeyCLWFWDVYXQMVPF-VXKWHMMOSA-N
MW628.68 g/mol
LogP-1.23
Rot. Bonds19

About 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 153307814) has the molecular formula C30H40N6O9 and a molecular weight of 628.68 g/mol. Its IUPAC name is 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID153307814
Molecular FormulaC30H40N6O9
Molecular Weight628.68 g/mol
Exact Mass628.29
IUPAC Name4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H40N6O9/c1-19(2)15-21(29(44)33-17-24(38)31-13-6-14-36-26(40)10-11-27(36)41)35-30(45)22(16-20-7-4-3-5-8-20)34-25(39)18-32-23(37)9-12-28(42)43/h3-5,7-8,10-11,19,21-22H,6,9,12-18H2,1-2H3,(H,31,38)(H,32,37)(H,33,44)(H,34,39)(H,35,45)(H,42,43)/t21-,22-/m0/s1
InChIKeyCLWFWDVYXQMVPF-VXKWHMMOSA-N
XLogP-1.23
TPSA220.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-(3-oxopropylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]butanamide
CID 170019629
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 171536017
N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide
CID 163845812
N-[2-[[2-[[(2S)-1-[[2-[[(3R)-3,4-diamino-2-methyl-4-oxobutan-2-yl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 170035707
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602
(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 174223868

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 153307814) is 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCC(=O)O)C(=O)NCC(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is CLWFWDVYXQMVPF-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H40N6O9/c1-19(2)15-21(29(44)33-17-24(38)31-13-6-14-36-26(40)10-11-27(36)41)35-30(45)22(16-20-7-4-3-5-8-20)34-25(39)18-32-23(37)9-12-28(42)43/h3-5,7-8,10-11,19,21-22H,6,9,12-18H2,1-2H3,(H,31,38)(H,32,37)(H,33,44)(H,34,39)(H,35,45)(H,42,43)/t21-,22-/m0/s1.
What are the key properties of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 628.68 g/mol, XLogP of -1.23, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 153307814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).