N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide

C26H38F3N7O7S — CID 88911932

IUPACN-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide
SMILESCC(C)[C@@H](NC(=O)CCCCCN1OCC=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C26H38F3N7O7S/c1-15(2)20(33-18(38)9-4-3-5-12-36-19(39)10-7-13-43-36)23(41)32-16(8-6-11-31-24(30)42)22(40)35-25-34-21(26(27,28)29)17(14-37)44-25/h7,10,15-16,20,37H,3-6,8-9,11-14H2,1-2H3,(H,32,41)(H,33,38)(H3,30,31,42)(H,34,35,40)/t16-,20-/m1/s1
InChIKeySVIRLSOZBHARDC-OXQOHEQNSA-N
MW649.69 g/mol
LogP1.56
Rot. Bonds17

About N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide

N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide (PubChem CID 88911932) has the molecular formula C26H38F3N7O7S and a molecular weight of 649.69 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide
PubChem CID88911932
Molecular FormulaC26H38F3N7O7S
Molecular Weight649.69 g/mol
Exact Mass649.25
IUPAC NameN-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide
SMILESCC(C)[C@@H](NC(=O)CCCCCN1OCC=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C26H38F3N7O7S/c1-15(2)20(33-18(38)9-4-3-5-12-36-19(39)10-7-13-43-36)23(41)32-16(8-6-11-31-24(30)42)22(40)35-25-34-21(26(27,28)29)17(14-37)44-25/h7,10,15-16,20,37H,3-6,8-9,11-14H2,1-2H3,(H,32,41)(H,33,38)(H3,30,31,42)(H,34,35,40)/t16-,20-/m1/s1
InChIKeySVIRLSOZBHARDC-OXQOHEQNSA-N
XLogP1.56
TPSA205.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide?
The IUPAC name of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide (CID 88911932) is N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide is CC(C)[C@@H](NC(=O)CCCCCN1OCC=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1.
What is the InChIKey of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide?
The InChIKey is SVIRLSOZBHARDC-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H38F3N7O7S/c1-15(2)20(33-18(38)9-4-3-5-12-36-19(39)10-7-13-43-36)23(41)32-16(8-6-11-31-24(30)42)22(40)35-25-34-21(26(27,28)29)17(14-37)44-25/h7,10,15-16,20,37H,3-6,8-9,11-14H2,1-2H3,(H,32,41)(H,33,38)(H3,30,31,42)(H,34,35,40)/t16-,20-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide?
N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide has a molecular weight of 649.69 g/mol, XLogP of 1.56, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-oxo-6H-oxazin-2-yl)hexanamide is sourced from PubChem (CID 88911932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).