(4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate

C35H53N7O8 — CID 170372549

IUPAC(4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate
SMILESCNC(=O)NCCC[C@H](NC(=O)C(NC(=O)CCC(C)OCCN(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C35H53N7O8/c1-23(2)31(41-30(43)18-9-24(3)48-21-20-42(5)6)33(45)40-29(8-7-19-38-34(46)37-4)32(44)39-27-14-10-25(11-15-27)22-49-35(47)50-28-16-12-26(36)13-17-28/h10-17,23-24,29,31H,7-9,18-22,36H2,1-6H3,(H,39,44)(H,40,45)(H,41,43)(H2,37,38,46)/t24?,29-,31?/m0/s1
InChIKeyRWHHTCKIBXGXMN-DOVHFGBNSA-N
MW699.85 g/mol
LogP3.00
Rot. Bonds20

About (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate

(4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate (PubChem CID 170372549) has the molecular formula C35H53N7O8 and a molecular weight of 699.85 g/mol. Its IUPAC name is (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate.

Molecular Properties

Compound Name(4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate
PubChem CID170372549
Molecular FormulaC35H53N7O8
Molecular Weight699.85 g/mol
Exact Mass699.40
IUPAC Name(4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate
SMILESCNC(=O)NCCC[C@H](NC(=O)C(NC(=O)CCC(C)OCCN(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C35H53N7O8/c1-23(2)31(41-30(43)18-9-24(3)48-21-20-42(5)6)33(45)40-29(8-7-19-38-34(46)37-4)32(44)39-27-14-10-25(11-15-27)22-49-35(47)50-28-16-12-26(36)13-17-28/h10-17,23-24,29,31H,7-9,18-22,36H2,1-6H3,(H,39,44)(H,40,45)(H,41,43)(H2,37,38,46)/t24?,29-,31?/m0/s1
InChIKeyRWHHTCKIBXGXMN-DOVHFGBNSA-N
XLogP3.00
TPSA202.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate
CID 87431525
(2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide
CID 163582108
2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163384667
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118265178
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
CID 174100537
CID 174100537
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 130456380
ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 144842630

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate?
The IUPAC name of (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate (CID 170372549) is (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate.
What is the SMILES notation for (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate?
The canonical SMILES for (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate is CNC(=O)NCCC[C@H](NC(=O)C(NC(=O)CCC(C)OCCN(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate?
The InChIKey is RWHHTCKIBXGXMN-DOVHFGBNSA-N. The full InChI is InChI=1S/C35H53N7O8/c1-23(2)31(41-30(43)18-9-24(3)48-21-20-42(5)6)33(45)40-29(8-7-19-38-34(46)37-4)32(44)39-27-14-10-25(11-15-27)22-49-35(47)50-28-16-12-26(36)13-17-28/h10-17,23-24,29,31H,7-9,18-22,36H2,1-6H3,(H,39,44)(H,40,45)(H,41,43)(H2,37,38,46)/t24?,29-,31?/m0/s1.
What are the key properties of (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate?
(4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate has a molecular weight of 699.85 g/mol, XLogP of 3.00, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) [4-[[(2S)-2-[[2-[4-[2-(dimethylamino)ethoxy]pentanoylamino]-3-methylbutanoyl]amino]-5-(methylcarbamoylamino)pentanoyl]amino]phenyl]methyl carbonate is sourced from PubChem (CID 170372549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).