[4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C34H55N6O8P — CID 146255966

IUPAC[4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(P)C1=O)C(=O)NC(CCCNCOCN)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C34H55N6O8P/c1-22(2)29(39-27(41)11-7-6-8-17-40-28(42)18-26(49)32(40)45)31(44)38-25(10-9-16-36-21-47-20-35)30(43)37-24-14-12-23(13-15-24)19-48-33(46)34(3,4)5/h12-15,22,25-26,29,36H,6-11,16-21,35,49H2,1-5H3,(H,37,43)(H,38,44)(H,39,41)/t25?,26?,29-/m0/s1
InChIKeyJXSOYLXAXRENBA-XSLSENLXSA-N
MW706.82 g/mol
LogP2.16
Rot. Bonds21

About [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 146255966) has the molecular formula C34H55N6O8P and a molecular weight of 706.82 g/mol. Its IUPAC name is [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID146255966
Molecular FormulaC34H55N6O8P
Molecular Weight706.82 g/mol
Exact Mass706.38
IUPAC Name[4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(P)C1=O)C(=O)NC(CCCNCOCN)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C34H55N6O8P/c1-22(2)29(39-27(41)11-7-6-8-17-40-28(42)18-26(49)32(40)45)31(44)38-25(10-9-16-36-21-47-20-35)30(43)37-24-14-12-23(13-15-24)19-48-33(46)34(3,4)5/h12-15,22,25-26,29,36H,6-11,16-21,35,49H2,1-5H3,(H,37,43)(H,38,44)(H,39,41)/t25?,26?,29-/m0/s1
InChIKeyJXSOYLXAXRENBA-XSLSENLXSA-N
XLogP2.16
TPSA198.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.82
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 129177868
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
CID 174007750
CID 174007750
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
(4S)-4-[[(2R)-2-(tert-butylamino)-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 167097633
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
CID 170216135
5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
CID 146255549
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770
N-[1-[[5-(carbamoylamino)-1-oxo-1-[4-(3-oxobutyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 176943820

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 146255966) is [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(P)C1=O)C(=O)NC(CCCNCOCN)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is JXSOYLXAXRENBA-XSLSENLXSA-N. The full InChI is InChI=1S/C34H55N6O8P/c1-22(2)29(39-27(41)11-7-6-8-17-40-28(42)18-26(49)32(40)45)31(44)38-25(10-9-16-36-21-47-20-35)30(43)37-24-14-12-23(13-15-24)19-48-33(46)34(3,4)5/h12-15,22,25-26,29,36H,6-11,16-21,35,49H2,1-5H3,(H,37,43)(H,38,44)(H,39,41)/t25?,26?,29-/m0/s1.
What are the key properties of [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
[4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 706.82 g/mol, XLogP of 2.16, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(aminomethoxymethylamino)-2-[[(2S)-2-[6-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146255966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).