(2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid

C30H44N6O11S — CID 156639790

IUPAC(2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid
SMILESCCC1CC(=O)N(CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(C)=O)cc2)C(C)C)S(=O)(=O)O)C1=O
InChIInChI=1S/C30H44N6O11S/c1-5-20-15-24(38)36(29(20)42)14-12-23(48(44,45)46)27(40)35-25(17(2)3)28(41)34-22(7-6-13-32-30(31)43)26(39)33-21-10-8-19(9-11-21)16-47-18(4)37/h8-11,17,20,22-23,25H,5-7,12-16H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)(H3,31,32,43)(H,44,45,46)/t20?,22-,23-,25-/m0/s1
InChIKeySVTIHZGRCSRIPC-XZGUZTHGSA-N
MW696.78 g/mol
LogP0.19
Rot. Bonds18

About (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid

(2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid (PubChem CID 156639790) has the molecular formula C30H44N6O11S and a molecular weight of 696.78 g/mol. Its IUPAC name is (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name(2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid
PubChem CID156639790
Molecular FormulaC30H44N6O11S
Molecular Weight696.78 g/mol
Exact Mass696.28
IUPAC Name(2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid
SMILESCCC1CC(=O)N(CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(C)=O)cc2)C(C)C)S(=O)(=O)O)C1=O
InChIInChI=1S/C30H44N6O11S/c1-5-20-15-24(38)36(29(20)42)14-12-23(48(44,45)46)27(40)35-25(17(2)3)28(41)34-22(7-6-13-32-30(31)43)26(39)33-21-10-8-19(9-11-21)16-47-18(4)37/h8-11,17,20,22-23,25H,5-7,12-16H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)(H3,31,32,43)(H,44,45,46)/t20?,22-,23-,25-/m0/s1
InChIKeySVTIHZGRCSRIPC-XZGUZTHGSA-N
XLogP0.19
TPSA260.47 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
[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
[4-[[5-(carbamoylamino)-2-[[2-[[7-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 130252217
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 177216836
(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 174353287
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
CID 174007750
CID 174007750
[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
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 121390395
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 174243150

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid?
The IUPAC name of (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid (CID 156639790) is (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid?
The canonical SMILES for (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid is CCC1CC(=O)N(CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(C)=O)cc2)C(C)C)S(=O)(=O)O)C1=O.
What is the InChIKey of (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid?
The InChIKey is SVTIHZGRCSRIPC-XZGUZTHGSA-N. The full InChI is InChI=1S/C30H44N6O11S/c1-5-20-15-24(38)36(29(20)42)14-12-23(48(44,45)46)27(40)35-25(17(2)3)28(41)34-22(7-6-13-32-30(31)43)26(39)33-21-10-8-19(9-11-21)16-47-18(4)37/h8-11,17,20,22-23,25H,5-7,12-16H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)(H3,31,32,43)(H,44,45,46)/t20?,22-,23-,25-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid?
(2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid has a molecular weight of 696.78 g/mol, XLogP of 0.19, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 156639790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).