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

C17H29N5O4S — CID 73351475

IUPAC(4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CSC[C@H]1C(N)=O
InChIInChI=1S/C17H29N5O4S/c1-10(2)6-12(21-17(26)11-4-3-5-19-11)16(25)20-7-14(23)22-9-27-8-13(22)15(18)24/h10-13,19H,3-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)/t11-,12-,13-/m0/s1
InChIKeyNMZZYRWGNKBCAW-AVGNSLFASA-N
MW399.52 g/mol
LogP-1.23
Rot. Bonds8

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

(4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 73351475) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide
PubChem CID73351475
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name(4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CSC[C@H]1C(N)=O
InChIInChI=1S/C17H29N5O4S/c1-10(2)6-12(21-17(26)11-4-3-5-19-11)16(25)20-7-14(23)22-9-27-8-13(22)15(18)24/h10-13,19H,3-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)/t11-,12-,13-/m0/s1
InChIKeyNMZZYRWGNKBCAW-AVGNSLFASA-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 (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide (CID 73351475) is (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CSC[C@H]1C(N)=O.
What is the InChIKey of (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is NMZZYRWGNKBCAW-AVGNSLFASA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-10(2)6-12(21-17(26)11-4-3-5-19-11)16(25)20-7-14(23)22-9-27-8-13(22)15(18)24/h10-13,19H,3-9H2,1-2H3,(H2,18,24)(H,20,25)(H,21,26)/t11-,12-,13-/m0/s1.
What are the key properties of (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-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 (4R)-3-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 73351475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).