[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate

C30H45N7O8S — CID 177324383

IUPAC[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate
SMILESCCC(CC)Sc1nnc(CCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)o1
InChIInChI=1S/C30H45N7O8S/c1-5-21(6-2)46-29-37-36-24(45-29)11-7-10-23(38)35-25(18(3)4)27(40)34-22(9-8-16-32-28(31)41)26(39)33-20-14-12-19(13-15-20)17-44-30(42)43/h12-15,18,21-22,25H,5-11,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)(H,42,43)(H3,31,32,41)
InChIKeyDYBDOQJRSLQZOW-UHFFFAOYSA-N
MW663.80 g/mol
LogP3.58
Rot. Bonds20

About [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate (PubChem CID 177324383) has the molecular formula C30H45N7O8S and a molecular weight of 663.80 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate
PubChem CID177324383
Molecular FormulaC30H45N7O8S
Molecular Weight663.80 g/mol
Exact Mass663.31
IUPAC Name[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate
SMILESCCC(CC)Sc1nnc(CCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)o1
InChIInChI=1S/C30H45N7O8S/c1-5-21(6-2)46-29-37-36-24(45-29)11-7-10-23(38)35-25(18(3)4)27(40)34-22(9-8-16-32-28(31)41)26(39)33-20-14-12-19(13-15-20)17-44-30(42)43/h12-15,18,21-22,25H,5-11,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)(H,42,43)(H3,31,32,41)
InChIKeyDYBDOQJRSLQZOW-UHFFFAOYSA-N
XLogP3.58
TPSA227.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate with MolForge

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Related Compounds

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane
CID 177324434
CID 174100537
CID 174100537
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
CID 123780695
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
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
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 155054424
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate (CID 177324383) is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate is CCC(CC)Sc1nnc(CCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)o1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate?
The InChIKey is DYBDOQJRSLQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O8S/c1-5-21(6-2)46-29-37-36-24(45-29)11-7-10-23(38)35-25(18(3)4)27(40)34-22(9-8-16-32-28(31)41)26(39)33-20-14-12-19(13-15-20)17-44-30(42)43/h12-15,18,21-22,25H,5-11,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)(H,42,43)(H3,31,32,41).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate?
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate has a molecular weight of 663.80 g/mol, XLogP of 3.58, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[4-(5-pentan-3-ylsulfanyl-1,3,4-oxadiazol-2-yl)butanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 177324383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).