(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid

C30H41N5O7S2 — CID 163669455

IUPAC(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid
SMILESCC(C)C(C)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1
InChIInChI=1S/C30H41N5O7S2/c1-20(2)21(3)33-13-15-34(16-14-33)29(39)42-23-10-8-22(9-11-23)17-25(28(37)38)32-27(36)26-30(4,5)43-19-35(26)44(40,41)24-7-6-12-31-18-24/h6-12,18,20-21,25-26H,13-17,19H2,1-5H3,(H,32,36)(H,37,38)/t21?,25-,26+/m0/s1
InChIKeyJBGAHRJGDIWWHE-PBTPRMJDSA-N
MW647.82 g/mol
LogP2.90
Rot. Bonds10

About (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid

(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid (PubChem CID 163669455) has the molecular formula C30H41N5O7S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid
PubChem CID163669455
Molecular FormulaC30H41N5O7S2
Molecular Weight647.82 g/mol
Exact Mass647.24
IUPAC Name(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid
SMILESCC(C)C(C)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1
InChIInChI=1S/C30H41N5O7S2/c1-20(2)21(3)33-13-15-34(16-14-33)29(39)42-23-10-8-22(9-11-23)17-25(28(37)38)32-27(36)26-30(4,5)43-19-35(26)44(40,41)24-7-6-12-31-18-24/h6-12,18,20-21,25-26H,13-17,19H2,1-5H3,(H,32,36)(H,37,38)/t21?,25-,26+/m0/s1
InChIKeyJBGAHRJGDIWWHE-PBTPRMJDSA-N
XLogP2.90
TPSA149.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.82
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid (CID 163669455) is (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid is CC(C)C(C)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
The InChIKey is JBGAHRJGDIWWHE-PBTPRMJDSA-N. The full InChI is InChI=1S/C30H41N5O7S2/c1-20(2)21(3)33-13-15-34(16-14-33)29(39)42-23-10-8-22(9-11-23)17-25(28(37)38)32-27(36)26-30(4,5)43-19-35(26)44(40,41)24-7-6-12-31-18-24/h6-12,18,20-21,25-26H,13-17,19H2,1-5H3,(H,32,36)(H,37,38)/t21?,25-,26+/m0/s1.
What are the key properties of (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid?
(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 647.82 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[4-(3-methylbutan-2-yl)piperazine-1-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 163669455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).