3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide

C17H29N5O4S — CID 90662816

IUPAC3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCSC1C(N)=O
InChIInChI=1S/C17H29N5O4S/c1-10(2)8-12(21-16(26)11-4-3-5-19-11)15(25)20-9-13(23)22-6-7-27-17(22)14(18)24/h10-12,17,19H,3-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)/t11-,12-,17?/m0/s1
InChIKeyOSHUDCVLWZPWEU-FAGLKTCQSA-N
MW399.52 g/mol
LogP-1.23
Rot. Bonds8

About 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide

3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 90662816) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide
PubChem CID90662816
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCSC1C(N)=O
InChIInChI=1S/C17H29N5O4S/c1-10(2)8-12(21-16(26)11-4-3-5-19-11)15(25)20-9-13(23)22-6-7-27-17(22)14(18)24/h10-12,17,19H,3-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)/t11-,12-,17?/m0/s1
InChIKeyOSHUDCVLWZPWEU-FAGLKTCQSA-N
XLogP-1.23
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide (CID 90662816) is 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCSC1C(N)=O.
What is the InChIKey of 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is OSHUDCVLWZPWEU-FAGLKTCQSA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-10(2)8-12(21-16(26)11-4-3-5-19-11)15(25)20-9-13(23)22-6-7-27-17(22)14(18)24/h10-12,17,19H,3-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)/t11-,12-,17?/m0/s1.
What are the key properties of 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide?
3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of -1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 90662816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).