(2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C21H25N3O4S2 — CID 88646922

IUPAC(2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C=C=S)NSCc1ccccc1
InChIInChI=1S/C21H25N3O4S2/c25-19(16(10-13-29)22-30-14-15-6-2-1-3-7-15)23-11-4-8-17(23)20(26)24-12-5-9-18(24)21(27)28/h1-3,6-7,10,16-18,22H,4-5,8-9,11-12,14H2,(H,27,28)/t16-,17-,18-/m0/s1
InChIKeySCFVUXXQVVMZGL-BZSNNMDCSA-N
MW447.58 g/mol
LogP2.01
Rot. Bonds8

About (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 88646922) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID88646922
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C=C=S)NSCc1ccccc1
InChIInChI=1S/C21H25N3O4S2/c25-19(16(10-13-29)22-30-14-15-6-2-1-3-7-15)23-11-4-8-17(23)20(26)24-12-5-9-18(24)21(27)28/h1-3,6-7,10,16-18,22H,4-5,8-9,11-12,14H2,(H,27,28)/t16-,17-,18-/m0/s1
InChIKeySCFVUXXQVVMZGL-BZSNNMDCSA-N
XLogP2.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-1-[(2S)-2-[(2-benzylsulfanyl-1-carboxyethyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67852362
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 22860069
(2S,4R)-1-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175819948
(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
(2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129199403
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356295
1-[1-[2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 162890800
1-(benzylamino)sulfanylcarbonylpyrrolidine-2-carboxylic acid
CID 21160027
(2R)-1-[(5R)-2,5-dibenzyl-6-oxo-6-pyrrolidin-1-ylhexanoyl]pyrrolidine-2-carboxylic acid
CID 140994321

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 88646922) is (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C=C=S)NSCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SCFVUXXQVVMZGL-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c25-19(16(10-13-29)22-30-14-15-6-2-1-3-7-15)23-11-4-8-17(23)20(26)24-12-5-9-18(24)21(27)28/h1-3,6-7,10,16-18,22H,4-5,8-9,11-12,14H2,(H,27,28)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.58 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-2-(benzylsulfanylamino)-4-sulfanylidenebut-3-enoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88646922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).