(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide

C16H25F3N6O4S — CID 59713235

IUPAC(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide
SMILESCC(C)[C@@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C16H25F3N6O4S/c1-7(2)10(20)13(28)23-8(4-3-5-22-14(21)29)12(27)25-15-24-11(16(17,18)19)9(6-26)30-15/h7-8,10,26H,3-6,20H2,1-2H3,(H,23,28)(H3,21,22,29)(H,24,25,27)/t8-,10-/m1/s1
InChIKeyZUBHNCXEDVPGLT-PSASIEDQSA-N
MW454.48 g/mol
LogP0.51
Rot. Bonds10

About (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide

(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide (PubChem CID 59713235) has the molecular formula C16H25F3N6O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide
PubChem CID59713235
Molecular FormulaC16H25F3N6O4S
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide
SMILESCC(C)[C@@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C16H25F3N6O4S/c1-7(2)10(20)13(28)23-8(4-3-5-22-14(21)29)12(27)25-15-24-11(16(17,18)19)9(6-26)30-15/h7-8,10,26H,3-6,20H2,1-2H3,(H,23,28)(H3,21,22,29)(H,24,25,27)/t8-,10-/m1/s1
InChIKeyZUBHNCXEDVPGLT-PSASIEDQSA-N
XLogP0.51
TPSA172.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide?
The IUPAC name of (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide (CID 59713235) is (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide is CC(C)[C@@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide?
The InChIKey is ZUBHNCXEDVPGLT-PSASIEDQSA-N. The full InChI is InChI=1S/C16H25F3N6O4S/c1-7(2)10(20)13(28)23-8(4-3-5-22-14(21)29)12(27)25-15-24-11(16(17,18)19)9(6-26)30-15/h7-8,10,26H,3-6,20H2,1-2H3,(H,23,28)(H3,21,22,29)(H,24,25,27)/t8-,10-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide?
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide has a molecular weight of 454.48 g/mol, XLogP of 0.51, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanamide is sourced from PubChem (CID 59713235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).