tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate

C29H42N6O7S2 — CID 58590014

IUPACtert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(NC(=O)N2CCNCC2)cc1)NC(=O)[C@H]1N(S(=O)(O)(O)c2cccnc2)CSC1(C)C
InChIInChI=1S/C29H42N6O7S2/c1-28(2,3)42-26(37)23(17-20-8-10-21(11-9-20)32-27(38)34-15-13-30-14-16-34)33-25(36)24-29(4,5)43-19-35(24)44(39,40,41)22-7-6-12-31-18-22/h6-12,18,23-24,30H,13-17,19H2,1-5H3,(H,32,38)(H,33,36)(H2,39,40,41)/t23-,24+/m0/s1
InChIKeyMYOHWCSBRVHLIR-BJKOFHAPSA-N
MW650.82 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate

tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate (PubChem CID 58590014) has the molecular formula C29H42N6O7S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate
PubChem CID58590014
Molecular FormulaC29H42N6O7S2
Molecular Weight650.82 g/mol
Exact Mass650.26
IUPAC Nametert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(NC(=O)N2CCNCC2)cc1)NC(=O)[C@H]1N(S(=O)(O)(O)c2cccnc2)CSC1(C)C
InChIInChI=1S/C29H42N6O7S2/c1-28(2,3)42-26(37)23(17-20-8-10-21(11-9-20)32-27(38)34-15-13-30-14-16-34)33-25(36)24-29(4,5)43-19-35(24)44(39,40,41)22-7-6-12-31-18-22/h6-12,18,23-24,30H,13-17,19H2,1-5H3,(H,32,38)(H,33,36)(H2,39,40,41)/t23-,24+/m0/s1
InChIKeyMYOHWCSBRVHLIR-BJKOFHAPSA-N
XLogP2.78
TPSA173.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate (CID 58590014) is tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(NC(=O)N2CCNCC2)cc1)NC(=O)[C@H]1N(S(=O)(O)(O)c2cccnc2)CSC1(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate?
The InChIKey is MYOHWCSBRVHLIR-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H42N6O7S2/c1-28(2,3)42-26(37)23(17-20-8-10-21(11-9-20)32-27(38)34-15-13-30-14-16-34)33-25(36)24-29(4,5)43-19-35(24)44(39,40,41)22-7-6-12-31-18-22/h6-12,18,23-24,30H,13-17,19H2,1-5H3,(H,32,38)(H,33,36)(H2,39,40,41)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate?
tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate has a molecular weight of 650.82 g/mol, XLogP of 2.78, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-3-(dihydroxy-oxo-pyridin-3-yl-λ6-sulfanyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(piperazine-1-carbonylamino)phenyl]propanoate is sourced from PubChem (CID 58590014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).