S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate

C20H36N4O4S2 — CID 59475651

IUPACS-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate
SMILESCCSC(=O)C(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C
InChIInChI=1S/C20H36N4O4S2/c1-6-30-20(28)13(4)22-18(26)15-8-7-10-24(15)19(27)16(12(2)3)23-17(25)14(21)9-11-29-5/h12-16H,6-11,21H2,1-5H3,(H,22,26)(H,23,25)/t13?,14-,15-,16-/m0/s1
InChIKeyDOMZXLZBYCYEHK-JFKGFPBSSA-N
MW460.67 g/mol
LogP0.98
Rot. Bonds11

About S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate

S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate (PubChem CID 59475651) has the molecular formula C20H36N4O4S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate.

Molecular Properties

Compound NameS-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate
PubChem CID59475651
Molecular FormulaC20H36N4O4S2
Molecular Weight460.67 g/mol
Exact Mass460.22
IUPAC NameS-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate
SMILESCCSC(=O)C(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C
InChIInChI=1S/C20H36N4O4S2/c1-6-30-20(28)13(4)22-18(26)15-8-7-10-24(15)19(27)16(12(2)3)23-17(25)14(21)9-11-29-5/h12-16H,6-11,21H2,1-5H3,(H,22,26)(H,23,25)/t13?,14-,15-,16-/m0/s1
InChIKeyDOMZXLZBYCYEHK-JFKGFPBSSA-N
XLogP0.98
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate?
The IUPAC name of S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate (CID 59475651) is S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate.
What is the SMILES notation for S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate?
The canonical SMILES for S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate is CCSC(=O)C(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C.
What is the InChIKey of S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate?
The InChIKey is DOMZXLZBYCYEHK-JFKGFPBSSA-N. The full InChI is InChI=1S/C20H36N4O4S2/c1-6-30-20(28)13(4)22-18(26)15-8-7-10-24(15)19(27)16(12(2)3)23-17(25)14(21)9-11-29-5/h12-16H,6-11,21H2,1-5H3,(H,22,26)(H,23,25)/t13?,14-,15-,16-/m0/s1.
What are the key properties of S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate?
S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate has a molecular weight of 460.67 g/mol, XLogP of 0.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanethioate is sourced from PubChem (CID 59475651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).