[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C41H70N8O13S — CID 167558713

IUPAC[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)CCCCCCC(=O)NCCCOC(=O)NS(=O)(=O)NCCOCCOC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C41H70N8O13S/c1-28(2)13-9-7-8-10-15-34(50)43-21-12-23-60-41(56)49-63(57,58)45-22-24-59-25-26-61-40(55)48-35(29(3)4)37(52)47-33(14-11-20-44-39(42)54)36(51)46-32-18-16-31(17-19-32)27-62-38(53)30(5)6/h16-19,28-30,33,35,45H,7-15,20-27H2,1-6H3,(H,43,50)(H,46,51)(H,47,52)(H,48,55)(H,49,56)(H3,42,44,54)/t33-,35-/m1/s1
InChIKeyDITXXHICKMZBFI-VLZNPVHKSA-N
MW915.12 g/mol
LogP3.09
Rot. Bonds32

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 167558713) has the molecular formula C41H70N8O13S and a molecular weight of 915.12 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID167558713
Molecular FormulaC41H70N8O13S
Molecular Weight915.12 g/mol
Exact Mass914.48
IUPAC Name[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)CCCCCCC(=O)NCCCOC(=O)NS(=O)(=O)NCCOCCOC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C41H70N8O13S/c1-28(2)13-9-7-8-10-15-34(50)43-21-12-23-60-41(56)49-63(57,58)45-22-24-59-25-26-61-40(55)48-35(29(3)4)37(52)47-33(14-11-20-44-39(42)54)36(51)46-32-18-16-31(17-19-32)27-62-38(53)30(5)6/h16-19,28-30,33,35,45H,7-15,20-27H2,1-6H3,(H,43,50)(H,46,51)(H,47,52)(H,48,55)(H,49,56)(H3,42,44,54)/t33-,35-/m1/s1
InChIKeyDITXXHICKMZBFI-VLZNPVHKSA-N
XLogP3.09
TPSA300.78 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.12
LogP ≤ 53.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 166026382
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate
CID 167089797
[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-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159351490
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 174259287
[4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 167279501
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174269891
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 167558713) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)CCCCCCC(=O)NCCCOC(=O)NS(=O)(=O)NCCOCCOC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is DITXXHICKMZBFI-VLZNPVHKSA-N. The full InChI is InChI=1S/C41H70N8O13S/c1-28(2)13-9-7-8-10-15-34(50)43-21-12-23-60-41(56)49-63(57,58)45-22-24-59-25-26-61-40(55)48-35(29(3)4)37(52)47-33(14-11-20-44-39(42)54)36(51)46-32-18-16-31(17-19-32)27-62-38(53)30(5)6/h16-19,28-30,33,35,45H,7-15,20-27H2,1-6H3,(H,43,50)(H,46,51)(H,47,52)(H,48,55)(H,49,56)(H3,42,44,54)/t33-,35-/m1/s1.
What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 915.12 g/mol, XLogP of 3.09, 32 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 167558713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).