(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide

C14H26N4O2S2 — CID 11725207

IUPAC(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCSSCCNC(=O)[C@@H]1CCCN1)[C@@H]1CCCN1
InChIInChI=1S/C14H26N4O2S2/c19-13(11-3-1-5-15-11)17-7-9-21-22-10-8-18-14(20)12-4-2-6-16-12/h11-12,15-16H,1-10H2,(H,17,19)(H,18,20)/t11-,12-/m0/s1
InChIKeyUCLNFVOYTBITCJ-RYUDHWBXSA-N
MW346.52 g/mol
LogP0.10
Rot. Bonds9

About (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 11725207) has the molecular formula C14H26N4O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID11725207
Molecular FormulaC14H26N4O2S2
Molecular Weight346.52 g/mol
Exact Mass346.15
IUPAC Name(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCSSCCNC(=O)[C@@H]1CCCN1)[C@@H]1CCCN1
InChIInChI=1S/C14H26N4O2S2/c19-13(11-3-1-5-15-11)17-7-9-21-22-10-8-18-14(20)12-4-2-6-16-12/h11-12,15-16H,1-10H2,(H,17,19)(H,18,20)/t11-,12-/m0/s1
InChIKeyUCLNFVOYTBITCJ-RYUDHWBXSA-N
XLogP0.10
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103795366
N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103950540
N-(2-phenylsulfanylethyl)pyrrolidine-2-carboxamide
CID 60717864
N-propylpyrrolidine-2-carboxamide
CID 4984185
methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate
CID 119320156
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
[[(2S)-pyrrolidine-2-carbonyl]amino]methylboronic acid
CID 74765706
2-[[(2R)-pyrrolidine-2-carbonyl]amino]ethylphosphonic acid
CID 92968494
(2S)-N-[2-(2-methylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 61249248
2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethanesulfonic acid
CID 15929426
N-(fluoromethyl)pyrrolidine-2-carboxamide
CID 123273673
(2S)-N-(2-prop-2-enylsulfanylethyl)piperidine-2-carboxamide
CID 103810053

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide (CID 11725207) is (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide is O=C(NCCSSCCNC(=O)[C@@H]1CCCN1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UCLNFVOYTBITCJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H26N4O2S2/c19-13(11-3-1-5-15-11)17-7-9-21-22-10-8-18-14(20)12-4-2-6-16-12/h11-12,15-16H,1-10H2,(H,17,19)(H,18,20)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 346.52 g/mol, XLogP of 0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethyldisulfanyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11725207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).