(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid

C17H27N5O4S — CID 170170702

IUPAC(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid
SMILESCc1[nH]ncc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSCCN1C(=O)O
InChIInChI=1S/C17H27N5O4S/c1-10(2)6-13(15(23)18-7-12-8-19-21-11(12)3)20-16(24)14-9-27-5-4-22(14)17(25)26/h8,10,13-14H,4-7,9H2,1-3H3,(H,18,23)(H,19,21)(H,20,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyKYIJWFSGBZWPMW-KBPBESRZSA-N
MW397.50 g/mol
LogP0.96
Rot. Bonds7

About (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid

(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid (PubChem CID 170170702) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid
PubChem CID170170702
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Name(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid
SMILESCc1[nH]ncc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSCCN1C(=O)O
InChIInChI=1S/C17H27N5O4S/c1-10(2)6-13(15(23)18-7-12-8-19-21-11(12)3)20-16(24)14-9-27-5-4-22(14)17(25)26/h8,10,13-14H,4-7,9H2,1-3H3,(H,18,23)(H,19,21)(H,20,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyKYIJWFSGBZWPMW-KBPBESRZSA-N
XLogP0.96
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 53607259
2-(carbamoylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
CID 54896711
(2S)-2-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
CID 61165360
3-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-2-one
CID 62093218
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422463
2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66442993
N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiane-2-carboxamide
CID 80595280
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(thian-4-yl)acetamide
CID 80710340
2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiolane-2-carboxamide
CID 80993806
4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905119
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide
CID 82908845
N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiomorpholine-3-carboxamide
CID 82909419

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid (CID 170170702) is (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid is Cc1[nH]ncc1CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSCCN1C(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid?
The InChIKey is KYIJWFSGBZWPMW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-10(2)6-13(15(23)18-7-12-8-19-21-11(12)3)20-16(24)14-9-27-5-4-22(14)17(25)26/h8,10,13-14H,4-7,9H2,1-3H3,(H,18,23)(H,19,21)(H,20,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid?
(3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]thiomorpholine-4-carboxylic acid is sourced from PubChem (CID 170170702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).