5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide

C20H31N5O5S — CID 163994633

IUPAC5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCSC[C@@H](NC(=O)c1cc(C)[nH]n1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1
InChIInChI=1S/C20H31N5O5S/c1-11(2)6-13(17(27)20(4)10-30-20)22-16(26)8-21-18(28)15(9-31-5)23-19(29)14-7-12(3)24-25-14/h7,11,13,15H,6,8-10H2,1-5H3,(H,21,28)(H,22,26)(H,23,29)(H,24,25)/t13-,15+,20?/m0/s1
InChIKeyUDPNXXAGRHBKLK-VOXKTVDUSA-N
MW453.57 g/mol
LogP0.18
Rot. Bonds12

About 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide

5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 163994633) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide
PubChem CID163994633
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCSC[C@@H](NC(=O)c1cc(C)[nH]n1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1
InChIInChI=1S/C20H31N5O5S/c1-11(2)6-13(17(27)20(4)10-30-20)22-16(26)8-21-18(28)15(9-31-5)23-19(29)14-7-12(3)24-25-14/h7,11,13,15H,6,8-10H2,1-5H3,(H,21,28)(H,22,26)(H,23,29)(H,24,25)/t13-,15+,20?/m0/s1
InChIKeyUDPNXXAGRHBKLK-VOXKTVDUSA-N
XLogP0.18
TPSA145.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide (CID 163994633) is 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide is CSC[C@@H](NC(=O)c1cc(C)[nH]n1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1.
What is the InChIKey of 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is UDPNXXAGRHBKLK-VOXKTVDUSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-11(2)6-13(17(27)20(4)10-30-20)22-16(26)8-21-18(28)15(9-31-5)23-19(29)14-7-12(3)24-25-14/h7,11,13,15H,6,8-10H2,1-5H3,(H,21,28)(H,22,26)(H,23,29)(H,24,25)/t13-,15+,20?/m0/s1.
What are the key properties of 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 0.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2S)-1-[[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 163994633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).