[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid

C22H35N5O5S — CID 178034027

IUPAC[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
SMILESCC(C)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)S)cc1)C(C)C
InChIInChI=1S/C22H35N5O5S/c1-13(2)18(25-14(3)4)20(29)27-17(6-5-11-24-21(23)30)19(28)26-16-9-7-15(8-10-16)12-32-22(31)33/h7-10,13-14,17-18,25H,5-6,11-12H2,1-4H3,(H,26,28)(H,27,29)(H,31,33)(H3,23,24,30)
InChIKeyZNDVHEDUIHVJIP-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.15
Rot. Bonds13

About [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid (PubChem CID 178034027) has the molecular formula C22H35N5O5S and a molecular weight of 481.62 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
PubChem CID178034027
Molecular FormulaC22H35N5O5S
Molecular Weight481.62 g/mol
Exact Mass481.24
IUPAC Name[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
SMILESCC(C)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)S)cc1)C(C)C
InChIInChI=1S/C22H35N5O5S/c1-13(2)18(25-14(3)4)20(29)27-17(6-5-11-24-21(23)30)19(28)26-16-9-7-15(8-10-16)12-32-22(31)33/h7-10,13-14,17-18,25H,5-6,11-12H2,1-4H3,(H,26,28)(H,27,29)(H,31,33)(H3,23,24,30)
InChIKeyZNDVHEDUIHVJIP-UHFFFAOYSA-N
XLogP2.15
TPSA151.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
CID 174022503
CID 174022503
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid (CID 178034027) is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid is CC(C)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)S)cc1)C(C)C.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid?
The InChIKey is ZNDVHEDUIHVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5S/c1-13(2)18(25-14(3)4)20(29)27-17(6-5-11-24-21(23)30)19(28)26-16-9-7-15(8-10-16)12-32-22(31)33/h7-10,13-14,17-18,25H,5-6,11-12H2,1-4H3,(H,26,28)(H,27,29)(H,31,33)(H3,23,24,30).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid?
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid has a molecular weight of 481.62 g/mol, XLogP of 2.15, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid is sourced from PubChem (CID 178034027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).