(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C54H70N6O12S3 — CID 88764413

IUPAC(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(CSSCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H46N4O8S2.C18H24N2O4S/c1-23(33(43)39-17-9-15-29(39)31(41)37-27(35(45)46)19-25-11-5-3-6-12-25)21-49-50-22-24(2)34(44)40-18-10-16-30(40)32(42)38-28(36(47)48)20-26-13-7-4-8-14-26;1-12(11-25)17(22)20-9-5-8-15(20)16(21)19-14(18(23)24)10-13-6-3-2-4-7-13/h3-8,11-14,23-24,27-30H,9-10,15-22H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48);2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/t23?,24?,27-,28-,29-,30-;12?,14-,15-/m00/s1
InChIKeyPHGPGALUFHVYGH-HLTTTZFKSA-N
MW1091.38 g/mol
LogP4.60
Rot. Bonds24

About (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 88764413) has the molecular formula C54H70N6O12S3 and a molecular weight of 1091.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID88764413
Molecular FormulaC54H70N6O12S3
Molecular Weight1091.38 g/mol
Exact Mass1090.42
IUPAC Name(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(CSSCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H46N4O8S2.C18H24N2O4S/c1-23(33(43)39-17-9-15-29(39)31(41)37-27(35(45)46)19-25-11-5-3-6-12-25)21-49-50-22-24(2)34(44)40-18-10-16-30(40)32(42)38-28(36(47)48)20-26-13-7-4-8-14-26;1-12(11-25)17(22)20-9-5-8-15(20)16(21)19-14(18(23)24)10-13-6-3-2-4-7-13/h3-8,11-14,23-24,27-30H,9-10,15-22H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48);2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/t23?,24?,27-,28-,29-,30-;12?,14-,15-/m00/s1
InChIKeyPHGPGALUFHVYGH-HLTTTZFKSA-N
XLogP4.60
TPSA260.13 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.38
LogP ≤ 54.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[3-[(2-amino-2-carboxyethyl)disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 54461429
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18238224
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 58153783
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10234195
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 58153838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 88764413) is (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CC(CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(CSSCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is PHGPGALUFHVYGH-HLTTTZFKSA-N. The full InChI is InChI=1S/C36H46N4O8S2.C18H24N2O4S/c1-23(33(43)39-17-9-15-29(39)31(41)37-27(35(45)46)19-25-11-5-3-6-12-25)21-49-50-22-24(2)34(44)40-18-10-16-30(40)32(42)38-28(36(47)48)20-26-13-7-4-8-14-26;1-12(11-25)17(22)20-9-5-8-15(20)16(21)19-14(18(23)24)10-13-6-3-2-4-7-13/h3-8,11-14,23-24,27-30H,9-10,15-22H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48);2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/t23?,24?,27-,28-,29-,30-;12?,14-,15-/m00/s1.
What are the key properties of (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1091.38 g/mol, XLogP of 4.60, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 88764413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).