3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide

C27H36N4O3S — CID 51051335

IUPAC3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C(C(=O)NC(c2ccccc2)c2ccccc2)CSC1(C)C
InChIInChI=1S/C27H36N4O3S/c1-17(2)22(29-24(32)18(3)28)26(34)31-21(16-35-27(31,4)5)25(33)30-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,21-23H,16,28H2,1-5H3,(H,29,32)(H,30,33)/t18-,21?,22-/m0/s1
InChIKeyMSEVDTFPZWRPEU-HURFNXGFSA-N
MW496.68 g/mol
LogP3.06
Rot. Bonds8

About 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide

3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 51051335) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID51051335
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C(C(=O)NC(c2ccccc2)c2ccccc2)CSC1(C)C
InChIInChI=1S/C27H36N4O3S/c1-17(2)22(29-24(32)18(3)28)26(34)31-21(16-35-27(31,4)5)25(33)30-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,21-23H,16,28H2,1-5H3,(H,29,32)(H,30,33)/t18-,21?,22-/m0/s1
InChIKeyMSEVDTFPZWRPEU-HURFNXGFSA-N
XLogP3.06
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide (CID 51051335) is 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C(C(=O)NC(c2ccccc2)c2ccccc2)CSC1(C)C.
What is the InChIKey of 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is MSEVDTFPZWRPEU-HURFNXGFSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-17(2)22(29-24(32)18(3)28)26(34)31-21(16-35-27(31,4)5)25(33)30-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,21-23H,16,28H2,1-5H3,(H,29,32)(H,30,33)/t18-,21?,22-/m0/s1.
What are the key properties of 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide?
3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 51051335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).