(4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide

C19H32N4O4S2 — CID 96535321

IUPAC(4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide
SMILESCCC(=O)N1CSC[C@@H]1C(=O)NC[C@](C)(CC)NC(=O)[C@@H]1CSCN1C(=O)CC
InChIInChI=1S/C19H32N4O4S2/c1-5-15(24)22-11-28-8-13(22)17(26)20-10-19(4,7-3)21-18(27)14-9-29-12-23(14)16(25)6-2/h13-14H,5-12H2,1-4H3,(H,20,26)(H,21,27)/t13-,14+,19+/m1/s1
InChIKeyOTQLZSFWVWFVHN-TYILLQQXSA-N
MW444.62 g/mol
LogP1.01
Rot. Bonds8

About (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide

(4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide (PubChem CID 96535321) has the molecular formula C19H32N4O4S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide
PubChem CID96535321
Molecular FormulaC19H32N4O4S2
Molecular Weight444.62 g/mol
Exact Mass444.19
IUPAC Name(4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide
SMILESCCC(=O)N1CSC[C@@H]1C(=O)NC[C@](C)(CC)NC(=O)[C@@H]1CSCN1C(=O)CC
InChIInChI=1S/C19H32N4O4S2/c1-5-15(24)22-11-28-8-13(22)17(26)20-10-19(4,7-3)21-18(27)14-9-29-12-23(14)16(25)6-2/h13-14H,5-12H2,1-4H3,(H,20,26)(H,21,27)/t13-,14+,19+/m1/s1
InChIKeyOTQLZSFWVWFVHN-TYILLQQXSA-N
XLogP1.01
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

2-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
CID 119187544
N-(2-amino-2-ethylbutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 119642900
N-(2-amino-2-ethylbutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119642899
N-[2-(methylamino)propyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 120832672
N-(1-adamantylmethyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 102555877
2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
CID 119225257
cis-(1S,3R)-3-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675827
N-[(2S)-1-aminopropan-2-yl]-3-propanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 120508830
(2S)-3-methyl-2-[(3-propanoyl-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
CID 119359474
(4R)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(cyclopentanecarbonyl)-1,3-thiazolidine-4-carboxamide
CID 95321789
(4S)-N-[2-(dimethylamino)-2-oxoethyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 95612592
(4R)-N-tert-butyl-3-(3-propan-2-yloxypropanoyl)-1,3-thiazolidine-4-carboxamide
CID 95206466

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide (CID 96535321) is (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide is CCC(=O)N1CSC[C@@H]1C(=O)NC[C@](C)(CC)NC(=O)[C@@H]1CSCN1C(=O)CC.
What is the InChIKey of (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is OTQLZSFWVWFVHN-TYILLQQXSA-N. The full InChI is InChI=1S/C19H32N4O4S2/c1-5-15(24)22-11-28-8-13(22)17(26)20-10-19(4,7-3)21-18(27)14-9-29-12-23(14)16(25)6-2/h13-14H,5-12H2,1-4H3,(H,20,26)(H,21,27)/t13-,14+,19+/m1/s1.
What are the key properties of (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide?
(4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-2-methyl-2-[[(4R)-3-propanoyl-1,3-thiazolidine-4-carbonyl]amino]butyl]-3-propanoyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 96535321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).