(2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C17H29N3O5S — CID 87237476

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H29N3O5S/c1-11(2)9-13(16(23)20-7-4-5-14(20)17(24)25)19-15(22)12(18-10-21)6-8-26-3/h10-14H,4-9H2,1-3H3,(H,18,21)(H,19,22)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyPEKYGNJBJKUFPW-IHRRRGAJSA-N
MW387.50 g/mol
LogP0.46
Rot. Bonds11

About (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 87237476) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID87237476
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H29N3O5S/c1-11(2)9-13(16(23)20-7-4-5-14(20)17(24)25)19-15(22)12(18-10-21)6-8-26-3/h10-14H,4-9H2,1-3H3,(H,18,21)(H,19,22)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyPEKYGNJBJKUFPW-IHRRRGAJSA-N
XLogP0.46
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 87237476) is (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PEKYGNJBJKUFPW-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-11(2)9-13(16(23)20-7-4-5-14(20)17(24)25)19-15(22)12(18-10-21)6-8-26-3/h10-14H,4-9H2,1-3H3,(H,18,21)(H,19,22)(H,24,25)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.50 g/mol, XLogP of 0.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87237476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).